N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide

C22H28N6O2 — CID 136504786

IUPACN-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide
SMILES[H]/N=C/c1c(NC2CCCCC2)nc(C2CN(c3ccc(NC(C)=O)cc3)C2)[nH]c1=O
InChIInChI=1S/C22H28N6O2/c1-14(29)24-17-7-9-18(10-8-17)28-12-15(13-28)20-26-21(19(11-23)22(30)27-20)25-16-5-3-2-4-6-16/h7-11,15-16,23H,2-6,12-13H2,1H3,(H,24,29)(H2,25,26,27,30)/b23-11+
InChIKeyMOUPQNXPOFUYPA-FOKLQQMPSA-N
MW408.51 g/mol
LogP3.07
Rot. Bonds6

About N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide

N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide (PubChem CID 136504786) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide
PubChem CID136504786
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide
SMILES[H]/N=C/c1c(NC2CCCCC2)nc(C2CN(c3ccc(NC(C)=O)cc3)C2)[nH]c1=O
InChIInChI=1S/C22H28N6O2/c1-14(29)24-17-7-9-18(10-8-17)28-12-15(13-28)20-26-21(19(11-23)22(30)27-20)25-16-5-3-2-4-6-16/h7-11,15-16,23H,2-6,12-13H2,1H3,(H,24,29)(H2,25,26,27,30)/b23-11+
InChIKeyMOUPQNXPOFUYPA-FOKLQQMPSA-N
XLogP3.07
TPSA113.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
CID 136504780
4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 136504773
[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-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide
CID 145129151
4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142863709
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
N-[4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19153335
2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one
CID 136504731
1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate
CID 136650396
N-(4-acetamidophenyl)-6-(cyclohexylamino)-2-methylpyrimidine-4-carboxamide
CID 109363896
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-cyclohexylurea
CID 110369688
(3S)-1-(4-acetamidophenyl)-N-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 40965785

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide (CID 136504786) is N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide is [H]/N=C/c1c(NC2CCCCC2)nc(C2CN(c3ccc(NC(C)=O)cc3)C2)[nH]c1=O.
What is the InChIKey of N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide?
The InChIKey is MOUPQNXPOFUYPA-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14(29)24-17-7-9-18(10-8-17)28-12-15(13-28)20-26-21(19(11-23)22(30)27-20)25-16-5-3-2-4-6-16/h7-11,15-16,23H,2-6,12-13H2,1H3,(H,24,29)(H2,25,26,27,30)/b23-11+.
What are the key properties of N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide?
N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide has a molecular weight of 408.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 136504786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).