4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one

C22H28F3N5O — CID 136504753

IUPAC4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC(CC)CCCC)nc(C2CN(c3ccc(C(F)(F)F)cc3)C2)[nH]c1=O
InChIInChI=1S/C22H28F3N5O/c1-3-5-6-16(4-2)27-20-18(11-26)21(31)29-19(28-20)14-12-30(13-14)17-9-7-15(8-10-17)22(23,24)25/h7-11,14,16,26H,3-6,12-13H2,1-2H3,(H2,27,28,29,31)/b26-11+
InChIKeyCRDXWJGTGIDZCD-KBKYJPHKSA-N
MW435.49 g/mol
LogP4.77
Rot. Bonds9

About 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one

4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136504753) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136504753
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC(CC)CCCC)nc(C2CN(c3ccc(C(F)(F)F)cc3)C2)[nH]c1=O
InChIInChI=1S/C22H28F3N5O/c1-3-5-6-16(4-2)27-20-18(11-26)21(31)29-19(28-20)14-12-30(13-14)17-9-7-15(8-10-17)22(23,24)25/h7-11,14,16,26H,3-6,12-13H2,1-2H3,(H2,27,28,29,31)/b26-11+
InChIKeyCRDXWJGTGIDZCD-KBKYJPHKSA-N
XLogP4.77
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-dimethylaminophenyl)-6-hydroxy-2-[3-(4H-imidazol-3-yl)propylamino]pyrimidine-5-carbonitrile
CID 135434930
9-Methyl-3-[(E)-[(4-methylphenyl)imino]methyl]-2-(phenylamino)-4H-pyrido[1,2-A]pyrimidin-4-one
CID 3275076
8-methyl-4-oxo-N-(4-(trifluoromethyl)phenyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 4151353
N-[5-[amino-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-2-yl]octanamide
CID 20213001
N-[1-[2-(2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide
CID 24861593
2-methyl-N-[1-[2-(2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 24861726
4-[5-Methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25125823
4-[4-(Methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25126160
2-[4-(Trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 53353996
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
CID 70645890
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine
CID 70646057
3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 70646058

Frequently Asked Questions

What is the IUPAC name of 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one (CID 136504753) is 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one is [H]/N=C/c1c(NC(CC)CCCC)nc(C2CN(c3ccc(C(F)(F)F)cc3)C2)[nH]c1=O.
What is the InChIKey of 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is CRDXWJGTGIDZCD-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-3-5-6-16(4-2)27-20-18(11-26)21(31)29-19(28-20)14-12-30(13-14)17-9-7-15(8-10-17)22(23,24)25/h7-11,14,16,26H,3-6,12-13H2,1-2H3,(H2,27,28,29,31)/b26-11+.
What are the key properties of 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one?
4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 435.49 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136504753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).