N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C29H41N5O2 — CID 45076812

IUPACN-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCCCN(C(=O)c1cc(-c2ccccc2)nc(N2CCCC2)n1)C(C(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C29H41N5O2/c1-4-17-34(26(21(2)3)27(35)30-23-15-9-6-10-16-23)28(36)25-20-24(22-13-7-5-8-14-22)31-29(32-25)33-18-11-12-19-33/h5,7-8,13-14,20-21,23,26H,4,6,9-12,15-19H2,1-3H3,(H,30,35)
InChIKeyYOXSMLVDAIAMGJ-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.07
Rot. Bonds9

About N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 45076812) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID45076812
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC NameN-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCCCN(C(=O)c1cc(-c2ccccc2)nc(N2CCCC2)n1)C(C(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C29H41N5O2/c1-4-17-34(26(21(2)3)27(35)30-23-15-9-6-10-16-23)28(36)25-20-24(22-13-7-5-8-14-22)31-29(32-25)33-18-11-12-19-33/h5,7-8,13-14,20-21,23,26H,4,6,9-12,15-19H2,1-3H3,(H,30,35)
InChIKeyYOXSMLVDAIAMGJ-UHFFFAOYSA-N
XLogP5.07
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 98090751
N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-N-propylbenzamide
CID 92982082
N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936505
6-phenyl-2-piperidin-1-yl-N-[(E)-(4-propoxyphenyl)methylideneamino]pyrimidine-4-carboxamide
CID 110527419
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide
CID 98090745
N',N'-dimethyl-N-(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)ethane-1,2-diamine
CID 112934570
N-cyclohexyl-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 95922640
(2R)-N-cyclohexyl-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136807791
1-[4-(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 112934085
N-(2-methylpropyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112933703
2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
CID 112937542

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 45076812) is N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is CCCN(C(=O)c1cc(-c2ccccc2)nc(N2CCCC2)n1)C(C(=O)NC1CCCCC1)C(C)C.
What is the InChIKey of N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is YOXSMLVDAIAMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-4-17-34(26(21(2)3)27(35)30-23-15-9-6-10-16-23)28(36)25-20-24(22-13-7-5-8-14-22)31-29(32-25)33-18-11-12-19-33/h5,7-8,13-14,20-21,23,26H,4,6,9-12,15-19H2,1-3H3,(H,30,35).
What are the key properties of N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 491.68 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 45076812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).