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

C17H18ClN7O — CID 165112265

IUPAC4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3ccccc3Cl)n2)cn1
InChIInChI=1S/C17H18ClN7O/c1-2-25-10-12(8-22-25)23-17-21-9-13(15(19)26)16(24-17)20-7-11-5-3-4-6-14(11)18/h3-6,8-10H,2,7H2,1H3,(H2,19,26)(H2,20,21,23,24)
InChIKeyAPMUTOYJKXZKEI-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.80
Rot. Bonds7

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

4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112265) has the molecular formula C17H18ClN7O and a molecular weight of 371.83 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112265
Molecular FormulaC17H18ClN7O
Molecular Weight371.83 g/mol
Exact Mass371.13
IUPAC Name4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3ccccc3Cl)n2)cn1
InChIInChI=1S/C17H18ClN7O/c1-2-25-10-12(8-22-25)23-17-21-9-13(15(19)26)16(24-17)20-7-11-5-3-4-6-14(11)18/h3-6,8-10H,2,7H2,1H3,(H2,19,26)(H2,20,21,23,24)
InChIKeyAPMUTOYJKXZKEI-UHFFFAOYSA-N
XLogP2.80
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112265) is 4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCc3ccccc3Cl)n2)cn1.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is APMUTOYJKXZKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O/c1-2-25-10-12(8-22-25)23-17-21-9-13(15(19)26)16(24-17)20-7-11-5-3-4-6-14(11)18/h3-6,8-10H,2,7H2,1H3,(H2,19,26)(H2,20,21,23,24).
What are the key properties of 4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 371.83 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).