N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine

C19H20ClN7O — CID 112898946

IUPACN-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
SMILESCOc1ccc(Cl)cc1Nc1nccc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C19H20ClN7O/c1-28-16-4-3-14(20)13-15(16)24-18-21-8-5-17(25-18)26-9-11-27(12-10-26)19-22-6-2-7-23-19/h2-8,13H,9-12H2,1H3,(H,21,24,25)
InChIKeyLISWIEAUCNHFLW-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.00
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine

N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 112898946) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID112898946
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
SMILESCOc1ccc(Cl)cc1Nc1nccc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C19H20ClN7O/c1-28-16-4-3-14(20)13-15(16)24-18-21-8-5-17(25-18)26-9-11-27(12-10-26)19-22-6-2-7-23-19/h2-8,13H,9-12H2,1H3,(H,21,24,25)
InChIKeyLISWIEAUCNHFLW-UHFFFAOYSA-N
XLogP3.00
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888006
N-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898936
N-(2-methoxy-5-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888014
N-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898785
N-(5-chloro-2-methoxyphenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine
CID 112902343
N-(2,5-dichlorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888061
N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 1295630
N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958061
2-N-(5-chloro-2-methoxyphenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 1494734
N-(3-chloro-4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888005
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
N-(5-chloro-2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168044

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine (CID 112898946) is N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine is COc1ccc(Cl)cc1Nc1nccc(N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is LISWIEAUCNHFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-28-16-4-3-14(20)13-15(16)24-18-21-8-5-17(25-18)26-9-11-27(12-10-26)19-22-6-2-7-23-19/h2-8,13H,9-12H2,1H3,(H,21,24,25).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 397.87 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 112898946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).