N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide

C27H38N6O3 — CID 143667689

IUPACN-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
SMILES[H]/N=C(\C)c1c(NC(CC)CCCC)nc(C2CCCN(C(=O)c3ccc(NC(C)=O)cc3)C2)[nH]c1=O
InChIInChI=1S/C27H38N6O3/c1-5-7-10-21(6-2)30-25-23(17(3)28)26(35)32-24(31-25)20-9-8-15-33(16-20)27(36)19-11-13-22(14-12-19)29-18(4)34/h11-14,20-21,28H,5-10,15-16H2,1-4H3,(H,29,34)(H2,30,31,32,35)/b28-17+
InChIKeyRMVSSLOGFUZKJM-OGLMXYFKSA-N
MW494.64 g/mol
LogP4.52
Rot. Bonds10

About N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide

N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 143667689) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
PubChem CID143667689
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC NameN-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
SMILES[H]/N=C(\C)c1c(NC(CC)CCCC)nc(C2CCCN(C(=O)c3ccc(NC(C)=O)cc3)C2)[nH]c1=O
InChIInChI=1S/C27H38N6O3/c1-5-7-10-21(6-2)30-25-23(17(3)28)26(35)32-24(31-25)20-9-8-15-33(16-20)27(36)19-11-13-22(14-12-19)29-18(4)34/h11-14,20-21,28H,5-10,15-16H2,1-4H3,(H,29,34)(H2,30,31,32,35)/b28-17+
InChIKeyRMVSSLOGFUZKJM-OGLMXYFKSA-N
XLogP4.52
TPSA131.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one
CID 136504731
4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 143667655
2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one
CID 143667665
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-butoxyphenyl)methanone
CID 46692363
4-(cyclohexylamino)-5-ethanimidoyl-2-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136504725
tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
CID 143667639
N-[4-[(3R)-3-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]phenyl]acetamide
CID 124940388
N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide
CID 136504786
4-ethyl-2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136707434
N-[4-[5-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93071646
4-ethyl-2-[(3R)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136734998
N-[4-(2-ethylpyrrolidine-1-carbonyl)phenyl]acetamide
CID 110671105

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide (CID 143667689) is N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide is [H]/N=C(\C)c1c(NC(CC)CCCC)nc(C2CCCN(C(=O)c3ccc(NC(C)=O)cc3)C2)[nH]c1=O.
What is the InChIKey of N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?
The InChIKey is RMVSSLOGFUZKJM-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-5-7-10-21(6-2)30-25-23(17(3)28)26(35)32-24(31-25)20-9-8-15-33(16-20)27(36)19-11-13-22(14-12-19)29-18(4)34/h11-14,20-21,28H,5-10,15-16H2,1-4H3,(H,29,34)(H2,30,31,32,35)/b28-17+.
What are the key properties of N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?
N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 494.64 g/mol, XLogP of 4.52, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 143667689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).