trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C28H34FN5O3 — CID 172818611

IUPACtrans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCC[C@]1(C)CC(=O)N(C(c2cncc(F)c2)[C@@H]2C[C@H]2C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)C(N)=N1
InChIInChI=1S/C28H34FN5O3/c1-5-28(4)13-23(35)34(26(30)33-28)24(16-10-17(29)15-31-14-16)19-11-20(19)25(36)32-21-12-27(2,3)37-22-9-7-6-8-18(21)22/h6-10,14-15,19-21,24H,5,11-13H2,1-4H3,(H2,30,33)(H,32,36)/t19-,20-,21-,24?,28-/m1/s1
InChIKeyTXJVBVGMNPMGNS-IBWHECJESA-N
MW507.61 g/mol
LogP4.03
Rot. Bonds6

About trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 172818611) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
PubChem CID172818611
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Nametrans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCC[C@]1(C)CC(=O)N(C(c2cncc(F)c2)[C@@H]2C[C@H]2C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)C(N)=N1
InChIInChI=1S/C28H34FN5O3/c1-5-28(4)13-23(35)34(26(30)33-28)24(16-10-17(29)15-31-14-16)19-11-20(19)25(36)32-21-12-27(2,3)37-22-9-7-6-8-18(21)22/h6-10,14-15,19-21,24H,5,11-13H2,1-4H3,(H2,30,33)(H,32,36)/t19-,20-,21-,24?,28-/m1/s1
InChIKeyTXJVBVGMNPMGNS-IBWHECJESA-N
XLogP4.03
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 172818611) is trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CC[C@]1(C)CC(=O)N(C(c2cncc(F)c2)[C@@H]2C[C@H]2C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)C(N)=N1.
What is the InChIKey of trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is TXJVBVGMNPMGNS-IBWHECJESA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-5-28(4)13-23(35)34(26(30)33-28)24(16-10-17(29)15-31-14-16)19-11-20(19)25(36)32-21-12-27(2,3)37-22-9-7-6-8-18(21)22/h6-10,14-15,19-21,24H,5,11-13H2,1-4H3,(H2,30,33)(H,32,36)/t19-,20-,21-,24?,28-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 172818611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).