6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C14H17ClN4O3 — CID 14257490

IUPAC6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2cc(Cl)nc(N)n2)cc(OC)c1OC
InChIInChI=1S/C14H17ClN4O3/c1-20-9-4-8(5-10(21-2)13(9)22-3)7-17-12-6-11(15)18-14(16)19-12/h4-6H,7H2,1-3H3,(H3,16,17,18,19)
InChIKeyACUPESADEROOOP-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.35
Rot. Bonds6

About 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 14257490) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID14257490
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2cc(Cl)nc(N)n2)cc(OC)c1OC
InChIInChI=1S/C14H17ClN4O3/c1-20-9-4-8(5-10(21-2)13(9)22-3)7-17-12-6-11(15)18-14(16)19-12/h4-6H,7H2,1-3H3,(H3,16,17,18,19)
InChIKeyACUPESADEROOOP-UHFFFAOYSA-N
XLogP2.35
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 14257490) is 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(CNc2cc(Cl)nc(N)n2)cc(OC)c1OC.
What is the InChIKey of 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ACUPESADEROOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-20-9-4-8(5-10(21-2)13(9)22-3)7-17-12-6-11(15)18-14(16)19-12/h4-6H,7H2,1-3H3,(H3,16,17,18,19).
What are the key properties of 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 324.77 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 14257490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).