1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine

C18H25N5S — CID 72902322

IUPAC1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine
SMILESCc1ccc(CSc2nc(N)cc(N3CCCC(N)CC3)n2)cc1
InChIInChI=1S/C18H25N5S/c1-13-4-6-14(7-5-13)12-24-18-21-16(20)11-17(22-18)23-9-2-3-15(19)8-10-23/h4-7,11,15H,2-3,8-10,12,19H2,1H3,(H2,20,21,22)
InChIKeyQLKVVXVFVJWKMT-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.98
Rot. Bonds4

About 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine

1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine (PubChem CID 72902322) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine.

Molecular Properties

Compound Name1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine
PubChem CID72902322
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine
SMILESCc1ccc(CSc2nc(N)cc(N3CCCC(N)CC3)n2)cc1
InChIInChI=1S/C18H25N5S/c1-13-4-6-14(7-5-13)12-24-18-21-16(20)11-17(22-18)23-9-2-3-15(19)8-10-23/h4-7,11,15H,2-3,8-10,12,19H2,1H3,(H2,20,21,22)
InChIKeyQLKVVXVFVJWKMT-UHFFFAOYSA-N
XLogP2.98
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide
CID 72839018
1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
CID 72847348
(3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol
CID 97208693
1-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperidin-4-amine
CID 56767077
6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine
CID 72908836
2-methylsulfanyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine
CID 80847671
(4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)azepan-4-amine
CID 95723048
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine
CID 114238687
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
6-(3-methylpyrrolidin-1-yl)-2-methylsulfanylpyrimidin-4-amine
CID 80798063
(4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide
CID 125173543

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine?
The IUPAC name of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine (CID 72902322) is 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine.
What is the SMILES notation for 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine?
The canonical SMILES for 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine is Cc1ccc(CSc2nc(N)cc(N3CCCC(N)CC3)n2)cc1.
What is the InChIKey of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine?
The InChIKey is QLKVVXVFVJWKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S/c1-13-4-6-14(7-5-13)12-24-18-21-16(20)11-17(22-18)23-9-2-3-15(19)8-10-23/h4-7,11,15H,2-3,8-10,12,19H2,1H3,(H2,20,21,22).
What are the key properties of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine?
1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine has a molecular weight of 343.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine is sourced from PubChem (CID 72902322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).