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

C15H24N4O2 — CID 143871180

IUPAC5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(C[C@@H](C)CC)[nH]c1=O
InChIInChI=1S/C15H24N4O2/c1-3-10(2)8-13-18-14(12(9-16)15(20)19-13)17-11-4-6-21-7-5-11/h9-11,16H,3-8H2,1-2H3,(H2,17,18,19,20)/b16-9+/t10-/m0/s1
InChIKeyAGSFQAKLVIMKTC-JSJZUPIVSA-N
MW292.38 g/mol
LogP1.95
Rot. Bonds6

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

5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871180) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID143871180
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(C[C@@H](C)CC)[nH]c1=O
InChIInChI=1S/C15H24N4O2/c1-3-10(2)8-13-18-14(12(9-16)15(20)19-13)17-11-4-6-21-7-5-11/h9-11,16H,3-8H2,1-2H3,(H2,17,18,19,20)/b16-9+/t10-/m0/s1
InChIKeyAGSFQAKLVIMKTC-JSJZUPIVSA-N
XLogP1.95
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.95
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-(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
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
4-(cyclopentylamino)-5-methanimidoyl-2-(2-methylbutyl)-1H-pyrimidin-6-one
CID 136444167
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

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (CID 143871180) is 5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(C[C@@H](C)CC)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is AGSFQAKLVIMKTC-JSJZUPIVSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-3-10(2)8-13-18-14(12(9-16)15(20)19-13)17-11-4-6-21-7-5-11/h9-11,16H,3-8H2,1-2H3,(H2,17,18,19,20)/b16-9+/t10-/m0/s1.
What are the key properties of 5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 292.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).