3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile

C14H14ClN5 — CID 80950260

IUPAC3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCCCc1nc(N)cc(Nc2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C14H14ClN5/c1-2-3-13-19-12(17)7-14(20-13)18-11-6-9(8-16)4-5-10(11)15/h4-7H,2-3H2,1H3,(H3,17,18,19,20)
InChIKeyNNHMMBVHWLZJKJ-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.28
Rot. Bonds4

About 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile

3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile (PubChem CID 80950260) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
PubChem CID80950260
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC Name3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCCCc1nc(N)cc(Nc2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C14H14ClN5/c1-2-3-13-19-12(17)7-14(20-13)18-11-6-9(8-16)4-5-10(11)15/h4-7H,2-3H2,1H3,(H3,17,18,19,20)
InChIKeyNNHMMBVHWLZJKJ-UHFFFAOYSA-N
XLogP3.28
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80991950
2-[(6-amino-2-propylpyrimidin-4-yl)amino]benzonitrile
CID 80945825
3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
CID 106772546
3-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80852551
4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80852171
4-N-(4-bromo-2,3-dichlorophenyl)-2-propylpyrimidine-4,6-diamine
CID 107794868
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663
4-N-(2,3-difluorophenyl)-2-propylpyrimidine-4,6-diamine
CID 80954438
3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80947200
4-N-(2-chlorophenyl)-2-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 53214574
6-hydrazinyl-2-propylpyrimidin-4-amine
CID 80947336
2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 80954841

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The IUPAC name of 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile (CID 80950260) is 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile is CCCc1nc(N)cc(Nc2cc(C#N)ccc2Cl)n1.
What is the InChIKey of 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The InChIKey is NNHMMBVHWLZJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5/c1-2-3-13-19-12(17)7-14(20-13)18-11-6-9(8-16)4-5-10(11)15/h4-7H,2-3H2,1H3,(H3,17,18,19,20).
What are the key properties of 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 80950260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).