2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one

C12H17N3O — CID 136679986

IUPAC2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H17N3O/c1-8(2)5-6-13-10-7-11(16)15-12(14-10)9-3-4-9/h5,7,9H,3-4,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyQRCCMTDTPVMMGE-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.03
Rot. Bonds4

About 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one

2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (PubChem CID 136679986) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
PubChem CID136679986
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H17N3O/c1-8(2)5-6-13-10-7-11(16)15-12(14-10)9-3-4-9/h5,7,9H,3-4,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyQRCCMTDTPVMMGE-UHFFFAOYSA-N
XLogP2.03
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786691
2-cyclopropyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819409
2-cyclopropyl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973713
2-cyclopropyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975604
2-cyclopropyl-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136976578
2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976589
2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136976593
2-cyclopropyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136990018
2-cyclopropyl-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 137009213
2-cyclopropyl-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 137009246
2-cyclopropyl-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009956
2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 137016591

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (CID 136679986) is 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is CC(C)=CCNc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The InChIKey is QRCCMTDTPVMMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8(2)5-6-13-10-7-11(16)15-12(14-10)9-3-4-9/h5,7,9H,3-4,6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one has a molecular weight of 219.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136679986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).