(3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate

C17H19ClF2N6S — CID 130434594

IUPAC(3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate
SMILES[H]/N=C(\Sc1cccc(Cl)c1)c1c(N)ncnc1NCC1CCNCC1(F)F
InChIInChI=1S/C17H19ClF2N6S/c18-11-2-1-3-12(6-11)27-15(22)13-14(21)25-9-26-16(13)24-7-10-4-5-23-8-17(10,19)20/h1-3,6,9-10,22-23H,4-5,7-8H2,(H3,21,24,25,26)/b22-15-
InChIKeyJJEIDFCYESFOBS-JCMHNJIXSA-N
MW412.90 g/mol
LogP3.49
Rot. Bonds5

About (3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate

(3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate (PubChem CID 130434594) has the molecular formula C17H19ClF2N6S and a molecular weight of 412.90 g/mol. Its IUPAC name is (3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate
PubChem CID130434594
Molecular FormulaC17H19ClF2N6S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Name(3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate
SMILES[H]/N=C(\Sc1cccc(Cl)c1)c1c(N)ncnc1NCC1CCNCC1(F)F
InChIInChI=1S/C17H19ClF2N6S/c18-11-2-1-3-12(6-11)27-15(22)13-14(21)25-9-26-16(13)24-7-10-4-5-23-8-17(10,19)20/h1-3,6,9-10,22-23H,4-5,7-8H2,(H3,21,24,25,26)/b22-15-
InChIKeyJJEIDFCYESFOBS-JCMHNJIXSA-N
XLogP3.49
TPSA99.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.49
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

3-(3-Chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431689
4-N-[(1-benzylpiperidin-4-yl)methyl]-6-chloro-2-N-methyl-5-phenylsulfanylpyrimidine-2,4-diamine
CID 44214480
(3-Chlorophenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate
CID 130434595
(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
N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine
CID 66147706
6-(2-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80872052
6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80872135
6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propylpyrimidin-4-amine
CID 80872154
6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine
CID 80872157
6-(2,5-dichlorophenyl)sulfanyl-5-ethyl-N-propylpyrimidin-4-amine
CID 80872507
6-(2-chlorophenyl)sulfanyl-N,5-dipropylpyrimidin-4-amine
CID 80872985

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate?
The IUPAC name of (3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate (CID 130434594) is (3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate.
What is the SMILES notation for (3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate?
The canonical SMILES for (3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate is [H]/N=C(\Sc1cccc(Cl)c1)c1c(N)ncnc1NCC1CCNCC1(F)F.
What is the InChIKey of (3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate?
The InChIKey is JJEIDFCYESFOBS-JCMHNJIXSA-N. The full InChI is InChI=1S/C17H19ClF2N6S/c18-11-2-1-3-12(6-11)27-15(22)13-14(21)25-9-26-16(13)24-7-10-4-5-23-8-17(10,19)20/h1-3,6,9-10,22-23H,4-5,7-8H2,(H3,21,24,25,26)/b22-15-.
What are the key properties of (3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate?
(3-chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate has a molecular weight of 412.90 g/mol, XLogP of 3.49, 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-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate is sourced from PubChem (CID 130434594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).