6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

C16H13ClN4O — CID 1484273

IUPAC6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C16H13ClN4O/c17-14-10-15(21-16(18)20-14)19-11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21)
InChIKeyBRUFEGBXEILXHX-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.25
Rot. Bonds4

About 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 1484273) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID1484273
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C16H13ClN4O/c17-14-10-15(21-16(18)20-14)19-11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21)
InChIKeyBRUFEGBXEILXHX-UHFFFAOYSA-N
XLogP4.25
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (CID 1484273) is 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is Nc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is BRUFEGBXEILXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-14-10-15(21-16(18)20-14)19-11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21).
What are the key properties of 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 312.76 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 1484273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).