2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one

C26H32FN5O2 — CID 143871276

IUPAC2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)F.[H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccccc2-c2ccncc2)[nH]c1=O
InChIInChI=1S/C22H23N5O2.C4H9F/c23-14-19-21(25-17-7-11-29-12-8-17)26-20(27-22(19)28)13-16-3-1-2-4-18(16)15-5-9-24-10-6-15;1-4(2,3)5/h1-6,9-10,14,17,23H,7-8,11-13H2,(H2,25,26,27,28);1-3H3/b23-14+;
InChIKeyJMWIPIMDFHEFDD-MHVDTSALSA-N
MW465.57 g/mol
LogP4.77
Rot. Bonds6

About 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one

2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 143871276) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID143871276
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)F.[H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccccc2-c2ccncc2)[nH]c1=O
InChIInChI=1S/C22H23N5O2.C4H9F/c23-14-19-21(25-17-7-11-29-12-8-17)26-20(27-22(19)28)13-16-3-1-2-4-18(16)15-5-9-24-10-6-15;1-4(2,3)5/h1-6,9-10,14,17,23H,7-8,11-13H2,(H2,25,26,27,28);1-3H3/b23-14+;
InChIKeyJMWIPIMDFHEFDD-MHVDTSALSA-N
XLogP4.77
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one
CID 143871258
4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142863709
1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate
CID 136650396
4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 143811105
5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one
CID 137298294
4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 143811106
ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 143871263
4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 143811112
[2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium
CID 147427557
5-methanimidoyl-6-morpholin-4-yl-2-phenyl-N-piperidin-4-ylpyrimidin-4-amine
CID 145480219
4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
CID 136504780
4-(cyclopentylamino)-2-[(2-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135994997

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one (CID 143871276) is 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one is CC(C)(C)F.[H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccccc2-c2ccncc2)[nH]c1=O.
What is the InChIKey of 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is JMWIPIMDFHEFDD-MHVDTSALSA-N. The full InChI is InChI=1S/C22H23N5O2.C4H9F/c23-14-19-21(25-17-7-11-29-12-8-17)26-20(27-22(19)28)13-16-3-1-2-4-18(16)15-5-9-24-10-6-15;1-4(2,3)5/h1-6,9-10,14,17,23H,7-8,11-13H2,(H2,25,26,27,28);1-3H3/b23-14+;.
What are the key properties of 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one?
2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 465.57 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143871276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).