2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile

C12H10ClN5O2 — CID 169397924

IUPAC2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(O)c(-c2nc(N)nc(N)c2C#N)c(Cl)c1
InChIInChI=1S/C12H10ClN5O2/c1-20-5-2-7(13)9(8(19)3-5)10-6(4-14)11(15)18-12(16)17-10/h2-3,19H,1H3,(H4,15,16,17,18)
InChIKeyWSSFZLXBBRJUBA-UHFFFAOYSA-N
MW291.70 g/mol
LogP1.55
Rot. Bonds2

About 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169397924) has the molecular formula C12H10ClN5O2 and a molecular weight of 291.70 g/mol. Its IUPAC name is 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169397924
Molecular FormulaC12H10ClN5O2
Molecular Weight291.70 g/mol
Exact Mass291.05
IUPAC Name2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(O)c(-c2nc(N)nc(N)c2C#N)c(Cl)c1
InChIInChI=1S/C12H10ClN5O2/c1-20-5-2-7(13)9(8(19)3-5)10-6(4-14)11(15)18-12(16)17-10/h2-3,19H,1H3,(H4,15,16,17,18)
InChIKeyWSSFZLXBBRJUBA-UHFFFAOYSA-N
XLogP1.55
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile (CID 169397924) is 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(O)c(-c2nc(N)nc(N)c2C#N)c(Cl)c1.
What is the InChIKey of 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is WSSFZLXBBRJUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O2/c1-20-5-2-7(13)9(8(19)3-5)10-6(4-14)11(15)18-12(16)17-10/h2-3,19H,1H3,(H4,15,16,17,18).
What are the key properties of 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 291.70 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).