5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one

C14H22N4O2 — CID 143871248

IUPAC5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC(C)C)[nH]c1=O
InChIInChI=1S/C14H22N4O2/c1-9(2)7-12-17-13(11(8-15)14(19)18-12)16-10-3-5-20-6-4-10/h8-10,15H,3-7H2,1-2H3,(H2,16,17,18,19)/b15-8+
InChIKeyRRMMCOXXAARDCA-OVCLIPMQSA-N
MW278.36 g/mol
LogP1.56
Rot. Bonds5

About 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one

5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871248) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID143871248
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC(C)C)[nH]c1=O
InChIInChI=1S/C14H22N4O2/c1-9(2)7-12-17-13(11(8-15)14(19)18-12)16-10-3-5-20-6-4-10/h8-10,15H,3-7H2,1-2H3,(H2,16,17,18,19)/b15-8+
InChIKeyRRMMCOXXAARDCA-OVCLIPMQSA-N
XLogP1.56
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.56
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-(oxan-4-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
CID 143871188
5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
CID 143871204
5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
CID 143871264
2-[chloro(cyclopropyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136416269
2-(cyclopentylmethyl)-5-methanimidoyl-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136420827
5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136420835
5-methanimidoyl-2-(2-methylpropyl)-4-(pentan-3-ylamino)-1H-pyrimidin-6-one
CID 136444116
5-methanimidoyl-2-(oxolan-2-ylmethyl)-4-(pentan-3-ylamino)-1H-pyrimidin-6-one
CID 136444169
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

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (CID 143871248) is 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(CC(C)C)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is RRMMCOXXAARDCA-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-9(2)7-12-17-13(11(8-15)14(19)18-12)16-10-3-5-20-6-4-10/h8-10,15H,3-7H2,1-2H3,(H2,16,17,18,19)/b15-8+.
What are the key properties of 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 278.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).