4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile

C14H13ClN4O — CID 104849787

IUPAC4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCCc1c(Cl)ncnc1Nc1ccc(C#N)cc1OC
InChIInChI=1S/C14H13ClN4O/c1-3-10-13(15)17-8-18-14(10)19-11-5-4-9(7-16)6-12(11)20-2/h4-6,8H,3H2,1-2H3,(H,17,18,19)
InChIKeyKAYPUNKUCVZGFM-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.32
Rot. Bonds4

About 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile

4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile (PubChem CID 104849787) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
PubChem CID104849787
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCCc1c(Cl)ncnc1Nc1ccc(C#N)cc1OC
InChIInChI=1S/C14H13ClN4O/c1-3-10-13(15)17-8-18-14(10)19-11-5-4-9(7-16)6-12(11)20-2/h4-6,8H,3H2,1-2H3,(H,17,18,19)
InChIKeyKAYPUNKUCVZGFM-UHFFFAOYSA-N
XLogP3.32
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-(2,5-dimethoxyphenyl)-5-ethylpyrimidin-4-amine
CID 63734399
4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104850224
4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847887
3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile
CID 80822377
N-(2,4-dimethoxyphenyl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80913595
6-chloro-N-(3,5-dimethoxyphenyl)-5-ethylpyrimidin-4-amine
CID 63735080
N-(2-bromo-4-methylphenyl)-6-chloro-5-ethylpyrimidin-4-amine
CID 55229482
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
6-chloro-N-[2-(difluoromethoxy)phenyl]-5-ethylpyrimidin-4-amine
CID 63734206
5-ethyl-N-(4-fluoro-2-methoxyphenyl)-6-hydrazinylpyrimidin-4-amine
CID 80905202
6-chloro-N-(2-chloro-5-methylphenyl)-5-ethylpyrimidin-4-amine
CID 107637059
4-N-(4-chloro-2,5-dimethoxyphenyl)-5-ethylpyrimidine-4,6-diamine
CID 80748285

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile (CID 104849787) is 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile is CCc1c(Cl)ncnc1Nc1ccc(C#N)cc1OC.
What is the InChIKey of 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The InChIKey is KAYPUNKUCVZGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-3-10-13(15)17-8-18-14(10)19-11-5-4-9(7-16)6-12(11)20-2/h4-6,8H,3H2,1-2H3,(H,17,18,19).
What are the key properties of 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile?
4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile has a molecular weight of 288.74 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 104849787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).