4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one

C23H35N7O3 — CID 136504773

IUPAC4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCCC2)nc(C2CN(/C(=C\[N+](=O)[O-])NCC3CCCCC3)C2)[nH]c1=O
InChIInChI=1S/C23H35N7O3/c24-11-19-22(26-18-9-5-2-6-10-18)27-21(28-23(19)31)17-13-29(14-17)20(15-30(32)33)25-12-16-7-3-1-4-8-16/h11,15-18,24-25H,1-10,12-14H2,(H2,26,27,28,31)/b20-15-,24-11+
InChIKeyTUFMJDAPEURTPQ-HAEWAPRESA-N
MW457.58 g/mol
LogP3.16
Rot. Bonds9

About 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one

4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 136504773) has the molecular formula C23H35N7O3 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
PubChem CID136504773
Molecular FormulaC23H35N7O3
Molecular Weight457.58 g/mol
Exact Mass457.28
IUPAC Name4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCCC2)nc(C2CN(/C(=C\[N+](=O)[O-])NCC3CCCCC3)C2)[nH]c1=O
InChIInChI=1S/C23H35N7O3/c24-11-19-22(26-18-9-5-2-6-10-18)27-21(28-23(19)31)17-13-29(14-17)20(15-30(32)33)25-12-16-7-3-1-4-8-16/h11,15-18,24-25H,1-10,12-14H2,(H2,26,27,28,31)/b20-15-,24-11+
InChIKeyTUFMJDAPEURTPQ-HAEWAPRESA-N
XLogP3.16
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide
CID 136504786
4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
CID 136504780
6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 173135107
4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142863709
4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide
CID 145129151
tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
CID 143667639
[4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
CID 143667671
4-(cyclohexylamino)-5-ethanimidoyl-2-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136504725
N-(cyclohexylmethyl)-1-methylsulfanyl-2-nitroethenamine
CID 69073433
ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 143871263
N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide
CID 136504694
5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one
CID 143871258

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one (CID 136504773) is 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCCCC2)nc(C2CN(/C(=C\[N+](=O)[O-])NCC3CCCCC3)C2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is TUFMJDAPEURTPQ-HAEWAPRESA-N. The full InChI is InChI=1S/C23H35N7O3/c24-11-19-22(26-18-9-5-2-6-10-18)27-21(28-23(19)31)17-13-29(14-17)20(15-30(32)33)25-12-16-7-3-1-4-8-16/h11,15-18,24-25H,1-10,12-14H2,(H2,26,27,28,31)/b20-15-,24-11+.
What are the key properties of 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one?
4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 457.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).