(3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate

C17H21ClN6S — CID 130434595

IUPAC(3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate
SMILES[H]/N=C(\Sc1cccc(Cl)c1)c1c(N)ncnc1NCC1CCNCC1
InChIInChI=1S/C17H21ClN6S/c18-12-2-1-3-13(8-12)25-16(20)14-15(19)23-10-24-17(14)22-9-11-4-6-21-7-5-11/h1-3,8,10-11,20-21H,4-7,9H2,(H3,19,22,23,24)/b20-16-
InChIKeyDPMOXQACGHQSNR-SILNSSARSA-N
MW376.92 g/mol
LogP3.24
Rot. Bonds5

About (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate

(3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate (PubChem CID 130434595) has the molecular formula C17H21ClN6S and a molecular weight of 376.92 g/mol. Its IUPAC name is (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate
PubChem CID130434595
Molecular FormulaC17H21ClN6S
Molecular Weight376.92 g/mol
Exact Mass376.12
IUPAC Name(3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate
SMILES[H]/N=C(\Sc1cccc(Cl)c1)c1c(N)ncnc1NCC1CCNCC1
InChIInChI=1S/C17H21ClN6S/c18-12-2-1-3-13(8-12)25-16(20)14-15(19)23-10-24-17(14)22-9-11-4-6-21-7-5-11/h1-3,8,10-11,20-21H,4-7,9H2,(H3,19,22,23,24)/b20-16-
InChIKeyDPMOXQACGHQSNR-SILNSSARSA-N
XLogP3.24
TPSA99.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.92
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-N-[(1-benzylpiperidin-4-yl)methyl]-6-chloro-2-N-methyl-5-phenylsulfanylpyrimidine-2,4-diamine
CID 44214480
(3-Chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate
CID 130434594
4-chloro-5-(3-chlorophenyl)sulfanyl-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 9864858
4-N-(1-benzylpiperidin-4-yl)-6-chloro-2-N,4-N-dimethyl-5-phenylsulfanylpyrimidine-2,4-diamine
CID 9868548
N-[(1-benzylpiperidin-4-yl)methyl]-6-chloro-5-phenylsulfanyl-2-propan-2-ylpyrimidin-4-amine
CID 141900772
(3-Methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate
CID 145372074
(3-Chlorophenyl) 4-amino-6-(tert-butylamino)pyrimidine-5-carboximidothioate
CID 169583970
4-(4-Chlorophenyl)sulfanyl-6-(4-methylpiperidin-1-yl)pyrimidin-5-amine
CID 19136527
6-(4-chlorophenyl)sulfanyl-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,5-diamine
CID 19136549
4-((2-Chlorobenzyl)thio)-6-(piperidin-1-yl)pyrimidine
CID 44071615
4-((4-Chlorobenzyl)thio)-6-(piperidin-1-yl)pyrimidine
CID 44071616
4-((3-Chlorobenzyl)thio)-6-(piperidin-1-yl)pyrimidine
CID 44071618

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate?
The IUPAC name of (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate (CID 130434595) is (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate.
What is the SMILES notation for (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate?
The canonical SMILES for (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate is [H]/N=C(\Sc1cccc(Cl)c1)c1c(N)ncnc1NCC1CCNCC1.
What is the InChIKey of (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate?
The InChIKey is DPMOXQACGHQSNR-SILNSSARSA-N. The full InChI is InChI=1S/C17H21ClN6S/c18-12-2-1-3-13(8-12)25-16(20)14-15(19)23-10-24-17(14)22-9-11-4-6-21-7-5-11/h1-3,8,10-11,20-21H,4-7,9H2,(H3,19,22,23,24)/b20-16-.
What are the key properties of (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate?
(3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate has a molecular weight of 376.92 g/mol, XLogP of 3.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate is sourced from PubChem (CID 130434595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).