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

C12H14N8O — CID 165112235

IUPAC4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCC#N)n2)cn1
InChIInChI=1S/C12H14N8O/c1-2-20-7-8(5-17-20)18-12-16-6-9(10(14)21)11(19-12)15-4-3-13/h5-7H,2,4H2,1H3,(H2,14,21)(H2,15,16,18,19)
InChIKeyRYIASMNABVPMEN-UHFFFAOYSA-N
MW286.30 g/mol
LogP0.47
Rot. Bonds6

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

4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112235) has the molecular formula C12H14N8O and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112235
Molecular FormulaC12H14N8O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCC#N)n2)cn1
InChIInChI=1S/C12H14N8O/c1-2-20-7-8(5-17-20)18-12-16-6-9(10(14)21)11(19-12)15-4-3-13/h5-7H,2,4H2,1H3,(H2,14,21)(H2,15,16,18,19)
InChIKeyRYIASMNABVPMEN-UHFFFAOYSA-N
XLogP0.47
TPSA134.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.47
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-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112235) is 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCC#N)n2)cn1.
What is the InChIKey of 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is RYIASMNABVPMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8O/c1-2-20-7-8(5-17-20)18-12-16-6-9(10(14)21)11(19-12)15-4-3-13/h5-7H,2,4H2,1H3,(H2,14,21)(H2,15,16,18,19).
What are the key properties of 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 286.30 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).