4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile

C24H23N5O — CID 86578120

IUPAC4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C24H23N5O/c1-4-21-20(23(26)29-24(27)28-21)11-5-15(2)19-12-10-18(13-22(19)30-3)17-8-6-16(14-25)7-9-17/h6-10,12-13,15H,4H2,1-3H3,(H4,26,27,28,29)
InChIKeyJBTUKHOGIMQINH-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.91
Rot. Bonds4

About 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile

4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile (PubChem CID 86578120) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile
PubChem CID86578120
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C24H23N5O/c1-4-21-20(23(26)29-24(27)28-21)11-5-15(2)19-12-10-18(13-22(19)30-3)17-8-6-16(14-25)7-9-17/h6-10,12-13,15H,4H2,1-3H3,(H4,26,27,28,29)
InChIKeyJBTUKHOGIMQINH-UHFFFAOYSA-N
XLogP3.91
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-Ethyl-5-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 13926986
5-[3-[3-(3,5-Dimethylphenyl)-5-methoxy-phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25195124
5-[3-[3-Methoxy-5-(p-tolyl)phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25195125
5-(3-(2,5-Dimethoxyphenyl)prop-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine
CID 25058133
5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
CID 25093369
5-[(3s)-3-(2-Methoxybiphenyl-4-Yl)but-1-Yn-1-Yl]-6-Methylpyrimidine-2,4-Diamine
CID 25195365
5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
CID 44144378
5-((3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl)-6-methylpyrimidine-2,4-diamine
CID 44144379
5-((3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl)-6-methylpyrimidine-2,4-diamine
CID 44144380
2,4-Diaminopyrimidine derivative, 10b
CID 11166495
5-[3-(3-Methoxy-5-phenyl-phenyl)but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25093361
2,4-Diamino-5-[3-(3-methoxy-5-(2-methylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine
CID 25093362

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile (CID 86578120) is 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile is CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile?
The InChIKey is JBTUKHOGIMQINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-4-21-20(23(26)29-24(27)28-21)11-5-15(2)19-12-10-18(13-22(19)30-3)17-8-6-16(14-25)7-9-17/h6-10,12-13,15H,4H2,1-3H3,(H4,26,27,28,29).
What are the key properties of 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile?
4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile has a molecular weight of 397.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzonitrile is sourced from PubChem (CID 86578120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).