5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine

C18H18ClN5 — CID 87664229

IUPAC5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2nc(N)ncc2-c2ccc(Cl)nc2)c(C)c1
InChIInChI=1S/C18H18ClN5/c1-10-6-11(2)16(12(3)7-10)23-17-14(9-22-18(20)24-17)13-4-5-15(19)21-8-13/h4-9H,1-3H3,(H3,20,22,23,24)
InChIKeyARIVYPJNRKWVBD-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.44
Rot. Bonds3

About 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine

5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine (PubChem CID 87664229) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
PubChem CID87664229
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2nc(N)ncc2-c2ccc(Cl)nc2)c(C)c1
InChIInChI=1S/C18H18ClN5/c1-10-6-11(2)16(12(3)7-10)23-17-14(9-22-18(20)24-17)13-4-5-15(19)21-8-13/h4-9H,1-3H3,(H3,20,22,23,24)
InChIKeyARIVYPJNRKWVBD-UHFFFAOYSA-N
XLogP4.44
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine (CID 87664229) is 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine is Cc1cc(C)c(Nc2nc(N)ncc2-c2ccc(Cl)nc2)c(C)c1.
What is the InChIKey of 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ARIVYPJNRKWVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-10-6-11(2)16(12(3)7-10)23-17-14(9-22-18(20)24-17)13-4-5-15(19)21-8-13/h4-9H,1-3H3,(H3,20,22,23,24).
What are the key properties of 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine?
5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine has a molecular weight of 339.83 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-pyridinyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 87664229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).