4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine

C14H12ClN5O — CID 54613576

IUPAC4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCOc1nccc2c(Nc3ccc(Cl)cc3)nc(N)nc12
InChIInChI=1S/C14H12ClN5O/c1-21-13-11-10(6-7-17-13)12(20-14(16)19-11)18-9-4-2-8(15)3-5-9/h2-7H,1H3,(H3,16,18,19,20)
InChIKeyJMXTZZXKYVLXDZ-UHFFFAOYSA-N
MW301.74 g/mol
LogP3.01
Rot. Bonds3

About 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine

4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 54613576) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID54613576
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCOc1nccc2c(Nc3ccc(Cl)cc3)nc(N)nc12
InChIInChI=1S/C14H12ClN5O/c1-21-13-11-10(6-7-17-13)12(20-14(16)19-11)18-9-4-2-8(15)3-5-9/h2-7H,1H3,(H3,16,18,19,20)
InChIKeyJMXTZZXKYVLXDZ-UHFFFAOYSA-N
XLogP3.01
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine (CID 54613576) is 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine is COc1nccc2c(Nc3ccc(Cl)cc3)nc(N)nc12.
What is the InChIKey of 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is JMXTZZXKYVLXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-21-13-11-10(6-7-17-13)12(20-14(16)19-11)18-9-4-2-8(15)3-5-9/h2-7H,1H3,(H3,16,18,19,20).
What are the key properties of 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine?
4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 301.74 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-8-methoxypyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 54613576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).