N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide

C17H25N5O2 — CID 2952393

IUPACN-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)N/C(=N\C1CCCCC1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C17H25N5O2/c1-11-9-12(2)19-16(18-11)22-17(21-15(24)10-13(3)23)20-14-7-5-4-6-8-14/h9,14H,4-8,10H2,1-3H3,(H2,18,19,20,21,22,24)
InChIKeyLYUMDQDEDRWPLW-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.29
Rot. Bonds4

About N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide

N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide (PubChem CID 2952393) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide
PubChem CID2952393
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC NameN-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)N/C(=N\C1CCCCC1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C17H25N5O2/c1-11-9-12(2)19-16(18-11)22-17(21-15(24)10-13(3)23)20-14-7-5-4-6-8-14/h9,14H,4-8,10H2,1-3H3,(H2,18,19,20,21,22,24)
InChIKeyLYUMDQDEDRWPLW-UHFFFAOYSA-N
XLogP2.29
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-4,5-dihydro-1H-imidazole-1-carboxamide
CID 938501
N-Cyclohexyl-N'-(4,6-dimethyl-pyrimidin-2-yl)-guanidine
CID 579759
2-Acetamido-4,6-dimethylpyrimidine
CID 3489296
N-(4,6-dimethylpyrimidin-2-yl)-3-oxobutanamide
CID 1475982
N-(4,6-dimethyl-2-pyrimidinyl)-2-methylpropanamide
CID 1234520
N-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylbutanamide
CID 787336
N''-Acetyl-N-cyclopentyl-N'-(4,6-dimethyl-2-pyrimidinyl)guanidine
CID 3619865
2-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-1H-pyrimidin-4-one
CID 135462624
N-(4,6-dimethylpyrimidin-2-yl)cyclohexanecarboxamide
CID 849599
N-(4,6-dimethylpyrimidin-2-yl)propanamide
CID 924673
N-(4,6-dimethylpyrimidin-2-yl)-3-methylbutanamide
CID 924685
N-(4,6-dimethyl-2-pyrimidinyl)pentanamide
CID 1715259

Frequently Asked Questions

What is the IUPAC name of N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide?
The IUPAC name of N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide (CID 2952393) is N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide.
What is the SMILES notation for N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide?
The canonical SMILES for N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide is CC(=O)CC(=O)N/C(=N\C1CCCCC1)Nc1nc(C)cc(C)n1.
What is the InChIKey of N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide?
The InChIKey is LYUMDQDEDRWPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-11-9-12(2)19-16(18-11)22-17(21-15(24)10-13(3)23)20-14-7-5-4-6-8-14/h9,14H,4-8,10H2,1-3H3,(H2,18,19,20,21,22,24).
What are the key properties of N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide?
N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide has a molecular weight of 331.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide is sourced from PubChem (CID 2952393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).