N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine

C18H15Cl2N3 — CID 44532807

IUPACN-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1N(Cc1ccccc1)c1ccnc(Cl)n1
InChIInChI=1S/C18H15Cl2N3/c1-13-11-15(19)7-8-16(13)23(12-14-5-3-2-4-6-14)17-9-10-21-18(20)22-17/h2-11H,12H2,1H3
InChIKeyGBESJWHGTNKKMX-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.43
Rot. Bonds4

About N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine

N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine (PubChem CID 44532807) has the molecular formula C18H15Cl2N3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine
PubChem CID44532807
Molecular FormulaC18H15Cl2N3
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC NameN-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1N(Cc1ccccc1)c1ccnc(Cl)n1
InChIInChI=1S/C18H15Cl2N3/c1-13-11-15(19)7-8-16(13)23(12-14-5-3-2-4-6-14)17-9-10-21-18(20)22-17/h2-11H,12H2,1H3
InChIKeyGBESJWHGTNKKMX-UHFFFAOYSA-N
XLogP5.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine (CID 44532807) is N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine is Cc1cc(Cl)ccc1N(Cc1ccccc1)c1ccnc(Cl)n1.
What is the InChIKey of N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine?
The InChIKey is GBESJWHGTNKKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3/c1-13-11-15(19)7-8-16(13)23(12-14-5-3-2-4-6-14)17-9-10-21-18(20)22-17/h2-11H,12H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine?
N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine has a molecular weight of 344.25 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 44532807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).