3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide

C27H34N4O3 — CID 170264362

IUPAC3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESCCCC(c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1)N1C(=O)CC(C)(CC)N=C1N
InChIInChI=1S/C27H34N4O3/c1-4-9-22(31-24(32)17-27(3,5-2)30-26(31)28)18-10-8-11-19(16-18)25(33)29-21-14-15-34-23-13-7-6-12-20(21)23/h6-8,10-13,16,21-22H,4-5,9,14-15,17H2,1-3H3,(H2,28,30)(H,29,33)/t21-,22?,27?/m0/s1
InChIKeyPHPKFUDRRDQZOQ-QOVRIPIQSA-N
MW462.59 g/mol
LogP4.50
Rot. Bonds7

About 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide

3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide (PubChem CID 170264362) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide.

Molecular Properties

Compound Name3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
PubChem CID170264362
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESCCCC(c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1)N1C(=O)CC(C)(CC)N=C1N
InChIInChI=1S/C27H34N4O3/c1-4-9-22(31-24(32)17-27(3,5-2)30-26(31)28)18-10-8-11-19(16-18)25(33)29-21-14-15-34-23-13-7-6-12-20(21)23/h6-8,10-13,16,21-22H,4-5,9,14-15,17H2,1-3H3,(H2,28,30)(H,29,33)/t21-,22?,27?/m0/s1
InChIKeyPHPKFUDRRDQZOQ-QOVRIPIQSA-N
XLogP4.50
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 170267641
2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyridine-4-carboxamide
CID 166705911
3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166705628
3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)benzamide
CID 170158802
3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166707524
3-[(1R)-1-[(4R)-2-amino-4-(cyclopropylmethyl)-6-oxo-4-phenyl-5H-pyrimidin-1-yl]butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166707570
3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)propyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166705756
3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705859
3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 166705585
3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166707665
5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide
CID 166705791
3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705660

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide?
The IUPAC name of 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide (CID 170264362) is 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide.
What is the SMILES notation for 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide?
The canonical SMILES for 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide is CCCC(c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1)N1C(=O)CC(C)(CC)N=C1N.
What is the InChIKey of 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide?
The InChIKey is PHPKFUDRRDQZOQ-QOVRIPIQSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-4-9-22(31-24(32)17-27(3,5-2)30-26(31)28)18-10-8-11-19(16-18)25(33)29-21-14-15-34-23-13-7-6-12-20(21)23/h6-8,10-13,16,21-22H,4-5,9,14-15,17H2,1-3H3,(H2,28,30)(H,29,33)/t21-,22?,27?/m0/s1.
What are the key properties of 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide?
3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide has a molecular weight of 462.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 170264362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).