1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone

C21H23N5O — CID 11537800

IUPAC1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H23N5O/c1-3-18-19(20(22)26-21(23)25-18)16-8-10-17(11-9-16)24-12-14-4-6-15(7-5-14)13(2)27/h4-11,24H,3,12H2,1-2H3,(H4,22,23,25,26)
InChIKeyRBQSARCIGLNTFF-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.69
Rot. Bonds6

About 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone

1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone (PubChem CID 11537800) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone
PubChem CID11537800
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H23N5O/c1-3-18-19(20(22)26-21(23)25-18)16-8-10-17(11-9-16)24-12-14-4-6-15(7-5-14)13(2)27/h4-11,24H,3,12H2,1-2H3,(H4,22,23,25,26)
InChIKeyRBQSARCIGLNTFF-UHFFFAOYSA-N
XLogP3.69
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone (CID 11537800) is 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone?
The InChIKey is RBQSARCIGLNTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-3-18-19(20(22)26-21(23)25-18)16-8-10-17(11-9-16)24-12-14-4-6-15(7-5-14)13(2)27/h4-11,24H,3,12H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone?
1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone has a molecular weight of 361.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanone is sourced from PubChem (CID 11537800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).