5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one

C10H14N6O — CID 114206302

IUPAC5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one
SMILESCC(C)NCc1cnc(-c2ncn[nH]2)[nH]c1=O
InChIInChI=1S/C10H14N6O/c1-6(2)11-3-7-4-12-8(15-10(7)17)9-13-5-14-16-9/h4-6,11H,3H2,1-2H3,(H,12,15,17)(H,13,14,16)
InChIKeyRSJXBAVXTAOLAP-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.05
Rot. Bonds4

About 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one

5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one (PubChem CID 114206302) has the molecular formula C10H14N6O and a molecular weight of 234.26 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one
PubChem CID114206302
Molecular FormulaC10H14N6O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one
SMILESCC(C)NCc1cnc(-c2ncn[nH]2)[nH]c1=O
InChIInChI=1S/C10H14N6O/c1-6(2)11-3-7-4-12-8(15-10(7)17)9-13-5-14-16-9/h4-6,11H,3H2,1-2H3,(H,12,15,17)(H,13,14,16)
InChIKeyRSJXBAVXTAOLAP-UHFFFAOYSA-N
XLogP0.05
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 140570560
1,3-Dimethyl-5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-2,4-dione
CID 43702843
8-methyl-4-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 45239403
2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 54883095
1,3-dimethyl-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]pyrimidine-2,4-dione
CID 54884969
2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyridine-3-carboxamide
CID 60982797
N-methyl-2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 64510301
N-methyl-2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyridine-3-carboxamide
CID 64510339
2,4-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrimidine-5-carboxamide
CID 64545863
6-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazine-3-carboxamide
CID 64546397
1,3-dimethyl-5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]pyrimidine-2,4-dione
CID 64546568
2,4-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrimidine-5-carboxamide
CID 64547861

Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one (CID 114206302) is 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one is CC(C)NCc1cnc(-c2ncn[nH]2)[nH]c1=O.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one?
The InChIKey is RSJXBAVXTAOLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O/c1-6(2)11-3-7-4-12-8(15-10(7)17)9-13-5-14-16-9/h4-6,11H,3H2,1-2H3,(H,12,15,17)(H,13,14,16).
What are the key properties of 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one?
5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one has a molecular weight of 234.26 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(propan-2-ylamino)methyl]-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114206302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).