4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide

C19H20ClN9O — CID 118130312

IUPAC4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide
SMILES[H]/N=C1\CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(Cl)c(-n3nccn3)c2)n1
InChIInChI=1S/C19H20ClN9O/c20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21/h5-10,15,21H,1-4H2,(H2,22,30)(H2,23,26,27,28)/b21-14+/t15-/m1/s1
InChIKeyQNVQWLMEMNYMFC-HFITWMCCSA-N
MW425.88 g/mol
LogP2.93
Rot. Bonds6

About 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide

4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 118130312) has the molecular formula C19H20ClN9O and a molecular weight of 425.88 g/mol. Its IUPAC name is 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID118130312
Molecular FormulaC19H20ClN9O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide
SMILES[H]/N=C1\CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(Cl)c(-n3nccn3)c2)n1
InChIInChI=1S/C19H20ClN9O/c20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21/h5-10,15,21H,1-4H2,(H2,22,30)(H2,23,26,27,28)/b21-14+/t15-/m1/s1
InChIKeyQNVQWLMEMNYMFC-HFITWMCCSA-N
XLogP2.93
TPSA147.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide (CID 118130312) is 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide is [H]/N=C1\CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(Cl)c(-n3nccn3)c2)n1.
What is the InChIKey of 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is QNVQWLMEMNYMFC-HFITWMCCSA-N. The full InChI is InChI=1S/C19H20ClN9O/c20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21/h5-10,15,21H,1-4H2,(H2,22,30)(H2,23,26,27,28)/b21-14+/t15-/m1/s1.
What are the key properties of 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide?
4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118130312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).