5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one

C15H21F3N4O2 — CID 143871264

IUPAC5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC(CC)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C15H21F3N4O2/c1-2-9(15(16,17)18)7-12-21-13(11(8-19)14(23)22-12)20-10-3-5-24-6-4-10/h8-10,19H,2-7H2,1H3,(H2,20,21,22,23)/b19-8+
InChIKeyAMCVTJDFSZKGGD-UFWORHAWSA-N
MW346.35 g/mol
LogP2.49
Rot. Bonds6

About 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one

5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one (PubChem CID 143871264) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
PubChem CID143871264
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC(CC)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C15H21F3N4O2/c1-2-9(15(16,17)18)7-12-21-13(11(8-19)14(23)22-12)20-10-3-5-24-6-4-10/h8-10,19H,2-7H2,1H3,(H2,20,21,22,23)/b19-8+
InChIKeyAMCVTJDFSZKGGD-UFWORHAWSA-N
XLogP2.49
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.49
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

5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
CID 143871148
5-methanimidoyl-4-(oxan-4-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
CID 143871188
5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
CID 143871203
5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
CID 143871204
2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871216
2-(cyclopentylmethyl)-5-methanimidoyl-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136420827
2-(cyclobutylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 136445959
5-methanimidoyl-2-(2-methylbutyl)-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 136445968
2-(cyclopropylmethyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136446018
4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-2-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136467699
5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 136467704
5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one
CID 136953186

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one (CID 143871264) is 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(CC(CC)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one?
The InChIKey is AMCVTJDFSZKGGD-UFWORHAWSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-2-9(15(16,17)18)7-12-21-13(11(8-19)14(23)22-12)20-10-3-5-24-6-4-10/h8-10,19H,2-7H2,1H3,(H2,20,21,22,23)/b19-8+.
What are the key properties of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one?
5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one has a molecular weight of 346.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143871264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).