2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine

C17H16ClN5 — CID 70687392

IUPAC2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine
SMILESCN(c1ccc(Cl)cc1)c1ccc(Nc2nccc(N)n2)cc1
InChIInChI=1S/C17H16ClN5/c1-23(14-6-2-12(18)3-7-14)15-8-4-13(5-9-15)21-17-20-11-10-16(19)22-17/h2-11H,1H3,(H3,19,20,21,22)
InChIKeyWVWFBDNEALDWKB-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.22
Rot. Bonds4

About 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine

2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine (PubChem CID 70687392) has the molecular formula C17H16ClN5 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine
PubChem CID70687392
Molecular FormulaC17H16ClN5
Molecular Weight325.80 g/mol
Exact Mass325.11
IUPAC Name2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine
SMILESCN(c1ccc(Cl)cc1)c1ccc(Nc2nccc(N)n2)cc1
InChIInChI=1S/C17H16ClN5/c1-23(14-6-2-12(18)3-7-14)15-8-4-13(5-9-15)21-17-20-11-10-16(19)22-17/h2-11H,1H3,(H3,19,20,21,22)
InChIKeyWVWFBDNEALDWKB-UHFFFAOYSA-N
XLogP4.22
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine (CID 70687392) is 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine is CN(c1ccc(Cl)cc1)c1ccc(Nc2nccc(N)n2)cc1.
What is the InChIKey of 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is WVWFBDNEALDWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5/c1-23(14-6-2-12(18)3-7-14)15-8-4-13(5-9-15)21-17-20-11-10-16(19)22-17/h2-11H,1H3,(H3,19,20,21,22).
What are the key properties of 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine?
2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 325.80 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70687392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).