(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide

C23H31FN4O3 — CID 164864952

IUPAC(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide
SMILESCC1(C)CC(=O)N(C[C@@]2(C)CC2C(=O)NC2CC(C)(C)Oc3cc(F)ccc32)C(N)=N1
InChIInChI=1S/C23H31FN4O3/c1-21(2)11-18(29)28(20(25)27-21)12-23(5)9-15(23)19(30)26-16-10-22(3,4)31-17-8-13(24)6-7-14(16)17/h6-8,15-16H,9-12H2,1-5H3,(H2,25,27)(H,26,30)/t15?,16?,23-/m1/s1
InChIKeyMXGBGMWVQUIAFE-AZGABAMRSA-N
MW430.52 g/mol
LogP2.90
Rot. Bonds4

About (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide

(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide (PubChem CID 164864952) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide
PubChem CID164864952
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide
SMILESCC1(C)CC(=O)N(C[C@@]2(C)CC2C(=O)NC2CC(C)(C)Oc3cc(F)ccc32)C(N)=N1
InChIInChI=1S/C23H31FN4O3/c1-21(2)11-18(29)28(20(25)27-21)12-23(5)9-15(23)19(30)26-16-10-22(3,4)31-17-8-13(24)6-7-14(16)17/h6-8,15-16H,9-12H2,1-5H3,(H2,25,27)(H,26,30)/t15?,16?,23-/m1/s1
InChIKeyMXGBGMWVQUIAFE-AZGABAMRSA-N
XLogP2.90
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442055
acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide;pyridine
CID 164865014
cis-(1S,2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-5-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442162
acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-5-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide;ethane;pyridine
CID 164865108
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 124882658
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
7-fluoro-2,2-dimethyl-4-(sulfamoylamino)-3,4-dihydrochromene
CID 165409830
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
3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 166705783
cis-(1S,2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 171442151
3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122007018
1-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(1,3-thiazol-4-ylmethyl)urea
CID 75383116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide?
The IUPAC name of (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide (CID 164864952) is (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide is CC1(C)CC(=O)N(C[C@@]2(C)CC2C(=O)NC2CC(C)(C)Oc3cc(F)ccc32)C(N)=N1.
What is the InChIKey of (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide?
The InChIKey is MXGBGMWVQUIAFE-AZGABAMRSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-21(2)11-18(29)28(20(25)27-21)12-23(5)9-15(23)19(30)26-16-10-22(3,4)31-17-8-13(24)6-7-14(16)17/h6-8,15-16H,9-12H2,1-5H3,(H2,25,27)(H,26,30)/t15?,16?,23-/m1/s1.
What are the key properties of (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide?
(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide has a molecular weight of 430.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 164864952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).