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

C12H13ClN4O — CID 13043090

IUPAC5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cc2cnc(N)nc2N)cc1Cl
InChIInChI=1S/C12H13ClN4O/c1-18-10-3-2-7(5-9(10)13)4-8-6-16-12(15)17-11(8)14/h2-3,5-6H,4H2,1H3,(H4,14,15,16,17)
InChIKeyBCHOCTRJBPFRQW-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.89
Rot. Bonds3

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

5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 13043090) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID13043090
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cc2cnc(N)nc2N)cc1Cl
InChIInChI=1S/C12H13ClN4O/c1-18-10-3-2-7(5-9(10)13)4-8-6-16-12(15)17-11(8)14/h2-3,5-6H,4H2,1H3,(H4,14,15,16,17)
InChIKeyBCHOCTRJBPFRQW-UHFFFAOYSA-N
XLogP1.89
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.89
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)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 13043090) is 5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1ccc(Cc2cnc(N)nc2N)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is BCHOCTRJBPFRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-18-10-3-2-7(5-9(10)13)4-8-6-16-12(15)17-11(8)14/h2-3,5-6H,4H2,1H3,(H4,14,15,16,17).
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3-chloro-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 264.72 g/mol, XLogP of 1.89, 3 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)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 13043090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).