azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine

C18H20ClN5 — CID 87999920

IUPACazane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(C)c(-c2nc(N)ncc2-c2ccc(Cl)nc2)c(C)c1.N
InChIInChI=1S/C18H17ClN4.H3N/c1-10-6-11(2)16(12(3)7-10)17-14(9-22-18(20)23-17)13-4-5-15(19)21-8-13;/h4-9H,1-3H3,(H2,20,22,23);1H3
InChIKeyZMFGBEWHAHCPDQ-UHFFFAOYSA-N
MW341.85 g/mol
LogP4.53
Rot. Bonds2

About azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine

azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine (PubChem CID 87999920) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Nameazane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine
PubChem CID87999920
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Nameazane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(C)c(-c2nc(N)ncc2-c2ccc(Cl)nc2)c(C)c1.N
InChIInChI=1S/C18H17ClN4.H3N/c1-10-6-11(2)16(12(3)7-10)17-14(9-22-18(20)23-17)13-4-5-15(19)21-8-13;/h4-9H,1-3H3,(H2,20,22,23);1H3
InChIKeyZMFGBEWHAHCPDQ-UHFFFAOYSA-N
XLogP4.53
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 54.53
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 azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine?
The IUPAC name of azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine (CID 87999920) is azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine.
What is the SMILES notation for azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine?
The canonical SMILES for azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine is Cc1cc(C)c(-c2nc(N)ncc2-c2ccc(Cl)nc2)c(C)c1.N.
What is the InChIKey of azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine?
The InChIKey is ZMFGBEWHAHCPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4.H3N/c1-10-6-11(2)16(12(3)7-10)17-14(9-22-18(20)23-17)13-4-5-15(19)21-8-13;/h4-9H,1-3H3,(H2,20,22,23);1H3.
What are the key properties of azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine?
azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine has a molecular weight of 341.85 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-(6-chloro-3-pyridinyl)-4-(2,4,6-trimethylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 87999920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).