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

C18H24N6S — CID 145372074

IUPAC(3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate
SMILES[H]/N=C(\Sc1cccc(C)c1)c1c(N)ncnc1NCC1CCNCC1
InChIInChI=1S/C18H24N6S/c1-12-3-2-4-14(9-12)25-17(20)15-16(19)23-11-24-18(15)22-10-13-5-7-21-8-6-13/h2-4,9,11,13,20-21H,5-8,10H2,1H3,(H3,19,22,23,24)/b20-17-
InChIKeyKNALIWMHYVREKF-JZJYNLBNSA-N
MW356.50 g/mol
LogP2.90
Rot. Bonds5

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

(3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate (PubChem CID 145372074) has the molecular formula C18H24N6S and a molecular weight of 356.50 g/mol. Its IUPAC name is (3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate
PubChem CID145372074
Molecular FormulaC18H24N6S
Molecular Weight356.50 g/mol
Exact Mass356.18
IUPAC Name(3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate
SMILES[H]/N=C(\Sc1cccc(C)c1)c1c(N)ncnc1NCC1CCNCC1
InChIInChI=1S/C18H24N6S/c1-12-3-2-4-14(9-12)25-17(20)15-16(19)23-11-24-18(15)22-10-13-5-7-21-8-6-13/h2-4,9,11,13,20-21H,5-8,10H2,1H3,(H3,19,22,23,24)/b20-17-
InChIKeyKNALIWMHYVREKF-JZJYNLBNSA-N
XLogP2.90
TPSA99.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.90
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

N-benzyl-2-thiomorpholinopyrimidin-4-amine
CID 46871648
N-phenethyl-2-thiomorpholinopyrimidin-4-amine
CID 46891061
5-[(3-methylphenyl)sulfonyl]-N~2~,N~2~-dipropylpyrimidine-2,4-diamine
CID 53490774
4-N-[(1-benzylpiperidin-4-yl)methyl]-6-chloro-2-N-methyl-5-phenylsulfanylpyrimidine-2,4-diamine
CID 44214480
2-(4-Benzylpiperidin-1-yl)-5-[(3-methylphenyl)sulfonyl]pyrimidin-4-amine
CID 53336202
N~2~-butyl-N~2~-ethyl-5-[(3-methylphenyl)sulfonyl]pyrimidine-2,4-diamine
CID 53490776
(3-Chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate
CID 130434594
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-phenylsulfanyl-7H-pyrido[2,3-d]pyrimidin-4-amine
CID 156352987
6-chloro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-7-methylthieno[2,3-d]pyrimidin-7-ium-4-amine
CID 177711026
1,3-Dimethyl-2-phenyl-5-phenylsulfanyl-2,4-dihydropyrimido[4,5-d]pyrimidine
CID 24809094
3-Methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine
CID 101847207
1-Allyl-3-methyl-2-phenyl-5-(phenylthio)-1,2,3,4-tetrahydropyrimido(4,5-d) pyrimidine
CID 139063960

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate?
The IUPAC name of (3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate (CID 145372074) is (3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate.
What is the SMILES notation for (3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate?
The canonical SMILES for (3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate is [H]/N=C(\Sc1cccc(C)c1)c1c(N)ncnc1NCC1CCNCC1.
What is the InChIKey of (3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate?
The InChIKey is KNALIWMHYVREKF-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H24N6S/c1-12-3-2-4-14(9-12)25-17(20)15-16(19)23-11-24-18(15)22-10-13-5-7-21-8-6-13/h2-4,9,11,13,20-21H,5-8,10H2,1H3,(H3,19,22,23,24)/b20-17-.
What are the key properties of (3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate?
(3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate has a molecular weight of 356.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-amino-6-(piperidin-4-ylmethylamino)pyrimidine-5-carboximidothioate is sourced from PubChem (CID 145372074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).