(2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C27H39ClN4O4 — CID 164864837

IUPAC(2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCCC1(CC)CC(=O)N([C@H](CCOC)[C@H]2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccc(Cl)cc32)C(N)=N1
InChIInChI=1S/C27H39ClN4O4/c1-6-27(7-2)15-23(33)32(25(29)31-27)21(10-11-35-5)17-13-18(17)24(34)30-20-14-26(3,4)36-22-9-8-16(28)12-19(20)22/h8-9,12,17-18,20-21H,6-7,10-11,13-15H2,1-5H3,(H2,29,31)(H,30,34)/t17-,18?,20-,21+/m0/s1
InChIKeyPEMZUPKRZYASAU-XAJVHEMHSA-N
MW519.09 g/mol
LogP4.21
Rot. Bonds9

About (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

(2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 164864837) has the molecular formula C27H39ClN4O4 and a molecular weight of 519.09 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
PubChem CID164864837
Molecular FormulaC27H39ClN4O4
Molecular Weight519.09 g/mol
Exact Mass518.27
IUPAC Name(2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCCC1(CC)CC(=O)N([C@H](CCOC)[C@H]2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccc(Cl)cc32)C(N)=N1
InChIInChI=1S/C27H39ClN4O4/c1-6-27(7-2)15-23(33)32(25(29)31-27)21(10-11-35-5)17-13-18(17)24(34)30-20-14-26(3,4)36-22-9-8-16(28)12-19(20)22/h8-9,12,17-18,20-21H,6-7,10-11,13-15H2,1-5H3,(H2,29,31)(H,30,34)/t17-,18?,20-,21+/m0/s1
InChIKeyPEMZUPKRZYASAU-XAJVHEMHSA-N
XLogP4.21
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164864762
(2S)-2-[(1R)-1-[(4S)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164864867
2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-2,2,6,7-tetramethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164865013
(2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-5-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164865090
2-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-(2-ethyl-2-methyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 171442038
(2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164864711
trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442000
2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 164865060
5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
CID 166705582
2-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 171442127
cis-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442024
2-[(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-(5-fluoro-3-pyridinyl)methyl]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 171442209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 164864837) is (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CCC1(CC)CC(=O)N([C@H](CCOC)[C@H]2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccc(Cl)cc32)C(N)=N1.
What is the InChIKey of (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is PEMZUPKRZYASAU-XAJVHEMHSA-N. The full InChI is InChI=1S/C27H39ClN4O4/c1-6-27(7-2)15-23(33)32(25(29)31-27)21(10-11-35-5)17-13-18(17)24(34)30-20-14-26(3,4)36-22-9-8-16(28)12-19(20)22/h8-9,12,17-18,20-21H,6-7,10-11,13-15H2,1-5H3,(H2,29,31)(H,30,34)/t17-,18?,20-,21+/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
(2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 519.09 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164864837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).