4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile

C19H22ClN5O — CID 143039438

IUPAC4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
SMILESCNCC1CCC(c2nc(-c3cc(Cl)ccc3O)nc(N)c2C#N)CC1
InChIInChI=1S/C19H22ClN5O/c1-23-10-11-2-4-12(5-3-11)17-15(9-21)18(22)25-19(24-17)14-8-13(20)6-7-16(14)26/h6-8,11-12,23,26H,2-5,10H2,1H3,(H2,22,24,25)
InChIKeyXJDYEGSTQDRTBY-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.45
Rot. Bonds4

About 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile

4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile (PubChem CID 143039438) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
PubChem CID143039438
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC Name4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
SMILESCNCC1CCC(c2nc(-c3cc(Cl)ccc3O)nc(N)c2C#N)CC1
InChIInChI=1S/C19H22ClN5O/c1-23-10-11-2-4-12(5-3-11)17-15(9-21)18(22)25-19(24-17)14-8-13(20)6-7-16(14)26/h6-8,11-12,23,26H,2-5,10H2,1H3,(H2,22,24,25)
InChIKeyXJDYEGSTQDRTBY-UHFFFAOYSA-N
XLogP3.45
TPSA107.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile (CID 143039438) is 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile is CNCC1CCC(c2nc(-c3cc(Cl)ccc3O)nc(N)c2C#N)CC1.
What is the InChIKey of 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile?
The InChIKey is XJDYEGSTQDRTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O/c1-23-10-11-2-4-12(5-3-11)17-15(9-21)18(22)25-19(24-17)14-8-13(20)6-7-16(14)26/h6-8,11-12,23,26H,2-5,10H2,1H3,(H2,22,24,25).
What are the key properties of 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile?
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile has a molecular weight of 371.87 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143039438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).