3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide

C28H38N4O3 — CID 154599894

IUPAC3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide
SMILESCOCC[C@H](NC(=O)c1cc(C)cc(CN2C(=O)C[C@@](C)(C(C)C)N=C2N)c1)c1ccc(C)cc1
InChIInChI=1S/C28H38N4O3/c1-18(2)28(5)16-25(33)32(27(29)31-28)17-21-13-20(4)14-23(15-21)26(34)30-24(11-12-35-6)22-9-7-19(3)8-10-22/h7-10,13-15,18,24H,11-12,16-17H2,1-6H3,(H2,29,31)(H,30,34)/t24-,28-/m0/s1
InChIKeyMWRHLOUIAYCCOL-CUBQBAPOSA-N
MW478.64 g/mol
LogP4.27
Rot. Bonds9

About 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide

3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide (PubChem CID 154599894) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide
PubChem CID154599894
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide
SMILESCOCC[C@H](NC(=O)c1cc(C)cc(CN2C(=O)C[C@@](C)(C(C)C)N=C2N)c1)c1ccc(C)cc1
InChIInChI=1S/C28H38N4O3/c1-18(2)28(5)16-25(33)32(27(29)31-28)17-21-13-20(4)14-23(15-21)26(34)30-24(11-12-35-6)22-9-7-19(3)8-10-22/h7-10,13-15,18,24H,11-12,16-17H2,1-6H3,(H2,29,31)(H,30,34)/t24-,28-/m0/s1
InChIKeyMWRHLOUIAYCCOL-CUBQBAPOSA-N
XLogP4.27
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide?
The IUPAC name of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide (CID 154599894) is 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide.
What is the SMILES notation for 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide?
The canonical SMILES for 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide is COCC[C@H](NC(=O)c1cc(C)cc(CN2C(=O)C[C@@](C)(C(C)C)N=C2N)c1)c1ccc(C)cc1.
What is the InChIKey of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide?
The InChIKey is MWRHLOUIAYCCOL-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-18(2)28(5)16-25(33)32(27(29)31-28)17-21-13-20(4)14-23(15-21)26(34)30-24(11-12-35-6)22-9-7-19(3)8-10-22/h7-10,13-15,18,24H,11-12,16-17H2,1-6H3,(H2,29,31)(H,30,34)/t24-,28-/m0/s1.
What are the key properties of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide?
3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide has a molecular weight of 478.64 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide is sourced from PubChem (CID 154599894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).