4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile

C13H12ClN5 — CID 80852171

IUPAC4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1nccc(Nc2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C13H12ClN5/c1-2-16-13-17-6-5-12(19-13)18-11-7-9(8-15)3-4-10(11)14/h3-7H,2H2,1H3,(H2,16,17,18,19)
InChIKeyBWBQZJWUGCOPSK-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.18
Rot. Bonds4

About 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile

4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 80852171) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID80852171
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1nccc(Nc2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C13H12ClN5/c1-2-16-13-17-6-5-12(19-13)18-11-7-9(8-15)3-4-10(11)14/h3-7H,2H2,1H3,(H2,16,17,18,19)
InChIKeyBWBQZJWUGCOPSK-UHFFFAOYSA-N
XLogP3.18
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,5-dichlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80768406
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80738081
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674
4-N-(2,5-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80769305
4-N-(2-chloro-4-fluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80757509
3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80950260
3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile
CID 107809620
4-N-(5-chloro-2-methoxyphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80763652
2-N-ethyl-4-N-(2-propylphenyl)pyrimidine-2,4-diamine
CID 80807590
3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80947200
2-N-tert-butyl-4-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899847

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile (CID 80852171) is 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile is CCNc1nccc(Nc2cc(C#N)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is BWBQZJWUGCOPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-2-16-13-17-6-5-12(19-13)18-11-7-9(8-15)3-4-10(11)14/h3-7H,2H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile?
4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 273.73 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80852171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).