N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide

C18H27N5O — CID 91923169

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)C1CC=CCC1
InChIInChI=1S/C18H27N5O/c1-22(2)10-15-11-23(17-8-9-19-13-20-17)12-16(15)21-18(24)14-6-4-3-5-7-14/h3-4,8-9,13-16H,5-7,10-12H2,1-2H3,(H,21,24)/t14?,15-,16-/m1/s1
InChIKeyHXNAEYKASSAVHW-ANGDWKNPSA-N
MW329.45 g/mol
LogP1.32
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 91923169) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide
PubChem CID91923169
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)C1CC=CCC1
InChIInChI=1S/C18H27N5O/c1-22(2)10-15-11-23(17-8-9-19-13-20-17)12-16(15)21-18(24)14-6-4-3-5-7-14/h3-4,8-9,13-16H,5-7,10-12H2,1-2H3,(H,21,24)/t14?,15-,16-/m1/s1
InChIKeyHXNAEYKASSAVHW-ANGDWKNPSA-N
XLogP1.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-{4-(2-pyrimidinyl)-1-piperazinyl}butyl]-4-cyclohexene-1,2-dicarboximide hydrochloride
CID 15592392
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CID 53189388
N-[2-(pyrimidin-2-ylamino)ethyl]cyclopentanecarboxamide
CID 40150165
1-cyclopentyl-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 51081168
1-butanoyl-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 53501867
N-[2-(pyrimidin-2-ylamino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 53502240
trans-N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-4-methylcyclohexanecarboxamide
CID 56744799
1-(Cyclohexylmethyl)-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 56885799
N-{[4-(dimethylamino)pyrimidin-2-yl]methyl}cyclohexanecarboxamide
CID 72718211
N-{rel-(3R,4S)-4-isopropyl-1-[3-(methylthio)propanoyl]-3-pyrrolidinyl}-2-methyl-4-pyrimidinamine hydrochloride
CID 72844975
N-cyclopentyl-3-{rel-(3S,4R)-3-cyclopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}propanamide dihydrochloride
CID 72867346
N-[1-(cyclopentylcarbonyl)piperidin-4-yl]pyrimidin-4-amine
CID 72888219

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide (CID 91923169) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide is CN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)C1CC=CCC1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is HXNAEYKASSAVHW-ANGDWKNPSA-N. The full InChI is InChI=1S/C18H27N5O/c1-22(2)10-15-11-23(17-8-9-19-13-20-17)12-16(15)21-18(24)14-6-4-3-5-7-14/h3-4,8-9,13-16H,5-7,10-12H2,1-2H3,(H,21,24)/t14?,15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 329.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 91923169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).