4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

C18H24ClN5OS — CID 15567768

IUPAC4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCOc1ccccc1CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C18H24ClN5OS/c1-23-8-10-24(11-9-23)17-15(26-3)16(19)21-18(22-17)20-12-13-6-4-5-7-14(13)25-2/h4-7H,8-12H2,1-3H3,(H,20,21,22)
InChIKeyCPWIISOLMWCMBT-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.22
Rot. Bonds6

About 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (PubChem CID 15567768) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
PubChem CID15567768
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCOc1ccccc1CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C18H24ClN5OS/c1-23-8-10-24(11-9-23)17-15(26-3)16(19)21-18(22-17)20-12-13-6-4-5-7-14(13)25-2/h4-7H,8-12H2,1-3H3,(H,20,21,22)
InChIKeyCPWIISOLMWCMBT-UHFFFAOYSA-N
XLogP3.22
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936261
N-[(2-methoxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112892285
N-[(2-methoxyphenyl)methyl]-1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 146059648
N-[(2-methoxyphenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909254
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302210
6-chloro-4-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62869536
1-[4-[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914826
N-[(2-methoxyphenyl)methyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950896
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878
4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888513
N-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 769569
3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51043955

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (CID 15567768) is 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is COc1ccccc1CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1.
What is the InChIKey of 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The InChIKey is CPWIISOLMWCMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-23-8-10-24(11-9-23)17-15(26-3)16(19)21-18(22-17)20-12-13-6-4-5-7-14(13)25-2/h4-7H,8-12H2,1-3H3,(H,20,21,22).
What are the key properties of 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine has a molecular weight of 393.94 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 15567768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).