N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide

C22H29N5O3 — CID 136646496

IUPACN-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide
SMILES[H]/N=C(/c1c(N(C)C)nc(-c2ccc(NC(C)=O)cc2OC)[nH]c1=O)C1CCCCC1
InChIInChI=1S/C22H29N5O3/c1-13(28)24-15-10-11-16(17(12-15)30-4)20-25-21(27(2)3)18(22(29)26-20)19(23)14-8-6-5-7-9-14/h10-12,14,23H,5-9H2,1-4H3,(H,24,28)(H,25,26,29)/b23-19+
InChIKeyYRMRSRQIZOMMCZ-FCDQGJHFSA-N
MW411.51 g/mol
LogP3.42
Rot. Bonds6

About N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide

N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide (PubChem CID 136646496) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide
PubChem CID136646496
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide
SMILES[H]/N=C(/c1c(N(C)C)nc(-c2ccc(NC(C)=O)cc2OC)[nH]c1=O)C1CCCCC1
InChIInChI=1S/C22H29N5O3/c1-13(28)24-15-10-11-16(17(12-15)30-4)20-25-21(27(2)3)18(22(29)26-20)19(23)14-8-6-5-7-9-14/h10-12,14,23H,5-9H2,1-4H3,(H,24,28)(H,25,26,29)/b23-19+
InChIKeyYRMRSRQIZOMMCZ-FCDQGJHFSA-N
XLogP3.42
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-methoxy-4-(7-oxo-3,6-dihydroimidazo[4,5-d]pyridazin-2-yl)phenyl]acetamide
CID 135987444
N-(4-acetamido-3-methoxyphenyl)cyclohexanecarboxamide
CID 53491142
N-[3-methoxy-4-(5-methyl-4-pyridin-3-yl-1H-imidazol-2-yl)phenyl]acetamide
CID 10064728
N-[3-[cyclohexyl(methyl)sulfamoyl]-4-methoxyphenyl]acetamide
CID 17402561
N-[3-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 175464575
5-acetamido-N-cycloheptyl-2-methoxybenzamide
CID 110764502
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 26747601
1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea
CID 122320358
N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
N-[3-(cyclohexylcarbamoylamino)-4-methoxyphenyl]acetamide
CID 4120812
2-[acetyl(cyclopentyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 113159345
N-[3-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]cyclopropanecarboxamide
CID 175464351

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide?
The IUPAC name of N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide (CID 136646496) is N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide.
What is the SMILES notation for N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide?
The canonical SMILES for N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide is [H]/N=C(/c1c(N(C)C)nc(-c2ccc(NC(C)=O)cc2OC)[nH]c1=O)C1CCCCC1.
What is the InChIKey of N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide?
The InChIKey is YRMRSRQIZOMMCZ-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-13(28)24-15-10-11-16(17(12-15)30-4)20-25-21(27(2)3)18(22(29)26-20)19(23)14-8-6-5-7-9-14/h10-12,14,23H,5-9H2,1-4H3,(H,24,28)(H,25,26,29)/b23-19+.
What are the key properties of N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide?
N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(cyclohexanecarboximidoyl)-4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]-3-methoxyphenyl]acetamide is sourced from PubChem (CID 136646496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).