4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

C14H24ClN5OS — CID 3043437

IUPAC4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCOCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C14H24ClN5OS/c1-19-6-8-20(9-7-19)13-11(22-3)12(15)17-14(18-13)16-5-4-10-21-2/h4-10H2,1-3H3,(H,16,17,18)
InChIKeySGRKVDALNHWKBT-UHFFFAOYSA-N
MW345.90 g/mol
LogP2.05
Rot. Bonds7

About 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (PubChem CID 3043437) has the molecular formula C14H24ClN5OS and a molecular weight of 345.90 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
PubChem CID3043437
Molecular FormulaC14H24ClN5OS
Molecular Weight345.90 g/mol
Exact Mass345.14
IUPAC Name4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCOCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C14H24ClN5OS/c1-19-6-8-20(9-7-19)13-11(22-3)12(15)17-14(18-13)16-5-4-10-21-2/h4-10H2,1-3H3,(H,16,17,18)
InChIKeySGRKVDALNHWKBT-UHFFFAOYSA-N
XLogP2.05
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-methyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine;hydron;chloride
CID 91985266
4-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
CID 15567768
N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
CID 15567766
4-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138195
N-methyl-4-(4-methylpiperazin-1-yl)-5-methylsulfanyl-6-propoxypyrimidin-2-amine;hydrochloride
CID 70610855
N-(3-methoxypropyl)-1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine
CID 50795256
4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine
CID 82459688
6-chloro-2-N-(3-methoxypropyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80772028
2-N-(3-methoxypropyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80772736
12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine
CID 82309442
(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58865436
4-N-ethyl-2-N-(4-methoxybutyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80790722

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (CID 3043437) is 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is COCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1.
What is the InChIKey of 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The InChIKey is SGRKVDALNHWKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN5OS/c1-19-6-8-20(9-7-19)13-11(22-3)12(15)17-14(18-13)16-5-4-10-21-2/h4-10H2,1-3H3,(H,16,17,18).
What are the key properties of 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine has a molecular weight of 345.90 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 3043437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).