4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C11H12N8O — CID 154628199

IUPAC4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2ncc(C(N)=O)c(NCC#N)n2)cn1
InChIInChI=1S/C11H12N8O/c1-19-6-7(4-16-19)17-11-15-5-8(9(13)20)10(18-11)14-3-2-12/h4-6H,3H2,1H3,(H2,13,20)(H2,14,15,17,18)
InChIKeyWHCXAPKETNXWSE-UHFFFAOYSA-N
MW272.27 g/mol
LogP-0.01
Rot. Bonds5

About 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 154628199) has the molecular formula C11H12N8O and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID154628199
Molecular FormulaC11H12N8O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2ncc(C(N)=O)c(NCC#N)n2)cn1
InChIInChI=1S/C11H12N8O/c1-19-6-7(4-16-19)17-11-15-5-8(9(13)20)10(18-11)14-3-2-12/h4-6H,3H2,1H3,(H2,13,20)(H2,14,15,17,18)
InChIKeyWHCXAPKETNXWSE-UHFFFAOYSA-N
XLogP-0.01
TPSA134.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 154628199) is 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is Cn1cc(Nc2ncc(C(N)=O)c(NCC#N)n2)cn1.
What is the InChIKey of 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is WHCXAPKETNXWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N8O/c1-19-6-7(4-16-19)17-11-15-5-8(9(13)20)10(18-11)14-3-2-12/h4-6H,3H2,1H3,(H2,13,20)(H2,14,15,17,18).
What are the key properties of 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 272.27 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylamino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 154628199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).