N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C18H17ClN4O3 — CID 10177326

IUPACN-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(-c2ccnc(Nc3ccc(Cl)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H17ClN4O3/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-6-7-20-18(23-13)22-12-4-5-16(19)21-10-12/h4-10H,1-3H3,(H,20,22,23)
InChIKeyVBCYOHQIHLJGCY-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.96
Rot. Bonds6

About N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 10177326) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID10177326
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC NameN-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(-c2ccnc(Nc3ccc(Cl)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H17ClN4O3/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-6-7-20-18(23-13)22-12-4-5-16(19)21-10-12/h4-10H,1-3H3,(H,20,22,23)
InChIKeyVBCYOHQIHLJGCY-UHFFFAOYSA-N
XLogP3.96
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 10177326) is N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is COc1cc(-c2ccnc(Nc3ccc(Cl)nc3)n2)cc(OC)c1OC.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is VBCYOHQIHLJGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-6-7-20-18(23-13)22-12-4-5-16(19)21-10-12/h4-10H,1-3H3,(H,20,22,23).
What are the key properties of N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 372.81 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 10177326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).