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

C20H24ClN5O — CID 143039281

IUPAC4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
SMILESCNCC1CCCC(c2nc(-c3cc(Cl)ccc3O)nc(N)c2C#N)CC1
InChIInChI=1S/C20H24ClN5O/c1-24-11-12-3-2-4-13(6-5-12)18-16(10-22)19(23)26-20(25-18)15-9-14(21)7-8-17(15)27/h7-9,12-13,24,27H,2-6,11H2,1H3,(H2,23,25,26)
InChIKeyPPPQDRQKEMZJEM-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.84
Rot. Bonds4

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

4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile (PubChem CID 143039281) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
PubChem CID143039281
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
SMILESCNCC1CCCC(c2nc(-c3cc(Cl)ccc3O)nc(N)c2C#N)CC1
InChIInChI=1S/C20H24ClN5O/c1-24-11-12-3-2-4-13(6-5-12)18-16(10-22)19(23)26-20(25-18)15-9-14(21)7-8-17(15)27/h7-9,12-13,24,27H,2-6,11H2,1H3,(H2,23,25,26)
InChIKeyPPPQDRQKEMZJEM-UHFFFAOYSA-N
XLogP3.84
TPSA107.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.84
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)cycloheptyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile (CID 143039281) is 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile is CNCC1CCCC(c2nc(-c3cc(Cl)ccc3O)nc(N)c2C#N)CC1.
What is the InChIKey of 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
The InChIKey is PPPQDRQKEMZJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-24-11-12-3-2-4-13(6-5-12)18-16(10-22)19(23)26-20(25-18)15-9-14(21)7-8-17(15)27/h7-9,12-13,24,27H,2-6,11H2,1H3,(H2,23,25,26).
What are the key properties of 4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile has a molecular weight of 385.90 g/mol, XLogP of 3.84, 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)cycloheptyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143039281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).