5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine

C11H11ClN4O — CID 44531128

IUPAC5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cnc(N)nc2N)cc1Cl
InChIInChI=1S/C11H11ClN4O/c1-17-9-3-2-6(4-8(9)12)7-5-15-11(14)16-10(7)13/h2-5H,1H3,(H4,13,14,15,16)
InChIKeyGCZAENMBTJUCBG-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.97
Rot. Bonds2

About 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine

5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 44531128) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID44531128
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cnc(N)nc2N)cc1Cl
InChIInChI=1S/C11H11ClN4O/c1-17-9-3-2-6(4-8(9)12)7-5-15-11(14)16-10(7)13/h2-5H,1H3,(H4,13,14,15,16)
InChIKeyGCZAENMBTJUCBG-UHFFFAOYSA-N
XLogP1.97
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine (CID 44531128) is 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine is COc1ccc(-c2cnc(N)nc2N)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is GCZAENMBTJUCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-17-9-3-2-6(4-8(9)12)7-5-15-11(14)16-10(7)13/h2-5H,1H3,(H4,13,14,15,16).
What are the key properties of 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine?
5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 250.69 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44531128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).