2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide

C21H30N4O4 — CID 136773107

IUPAC2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide
SMILESCCOc1ccc([C@@H](NC(=O)Cc2c(N)nc(C)[nH]c2=O)C(C)C)cc1OCC
InChIInChI=1S/C21H30N4O4/c1-6-28-16-9-8-14(10-17(16)29-7-2)19(12(3)4)25-18(26)11-15-20(22)23-13(5)24-21(15)27/h8-10,12,19H,6-7,11H2,1-5H3,(H,25,26)(H3,22,23,24,27)/t19-/m0/s1
InChIKeyNEHXSAKLRZQTSN-IBGZPJMESA-N
MW402.50 g/mol
LogP2.51
Rot. Bonds9

About 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide

2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide (PubChem CID 136773107) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide
PubChem CID136773107
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide
SMILESCCOc1ccc([C@@H](NC(=O)Cc2c(N)nc(C)[nH]c2=O)C(C)C)cc1OCC
InChIInChI=1S/C21H30N4O4/c1-6-28-16-9-8-14(10-17(16)29-7-2)19(12(3)4)25-18(26)11-15-20(22)23-13(5)24-21(15)27/h8-10,12,19H,6-7,11H2,1-5H3,(H,25,26)(H3,22,23,24,27)/t19-/m0/s1
InChIKeyNEHXSAKLRZQTSN-IBGZPJMESA-N
XLogP2.51
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide?
The IUPAC name of 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide (CID 136773107) is 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide is CCOc1ccc([C@@H](NC(=O)Cc2c(N)nc(C)[nH]c2=O)C(C)C)cc1OCC.
What is the InChIKey of 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide?
The InChIKey is NEHXSAKLRZQTSN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N4O4/c1-6-28-16-9-8-14(10-17(16)29-7-2)19(12(3)4)25-18(26)11-15-20(22)23-13(5)24-21(15)27/h8-10,12,19H,6-7,11H2,1-5H3,(H,25,26)(H3,22,23,24,27)/t19-/m0/s1.
What are the key properties of 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide?
2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]acetamide is sourced from PubChem (CID 136773107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).