4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine

C18H24N6O2S — CID 144795318

IUPAC4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
SMILES[H]/N=C(/c1cc(N2CCCS(=O)CC2)ncn1)c1cc(OC(C)C)ncc1N
InChIInChI=1S/C18H24N6O2S/c1-12(2)26-17-8-13(14(19)10-21-17)18(20)15-9-16(23-11-22-15)24-4-3-6-27(25)7-5-24/h8-12,20H,3-7,19H2,1-2H3/b20-18+
InChIKeyCQZAWYMNCPGTJO-CZIZESTLSA-N
MW388.50 g/mol
LogP1.62
Rot. Bonds5

About 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine

4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine (PubChem CID 144795318) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine.

Molecular Properties

Compound Name4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
PubChem CID144795318
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
SMILES[H]/N=C(/c1cc(N2CCCS(=O)CC2)ncn1)c1cc(OC(C)C)ncc1N
InChIInChI=1S/C18H24N6O2S/c1-12(2)26-17-8-13(14(19)10-21-17)18(20)15-9-16(23-11-22-15)24-4-3-6-27(25)7-5-24/h8-12,20H,3-7,19H2,1-2H3/b20-18+
InChIKeyCQZAWYMNCPGTJO-CZIZESTLSA-N
XLogP1.62
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-(5-amino-2-propan-2-yloxypyridine-4-carboximidoyl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 139566251
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
6-[(2-methylpropan-2-yl)oxy]-4-(6-piperazin-1-ylpyrimidine-4-carboximidoyl)pyridin-3-amine
CID 176963190
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123529164
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123922387
3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
CID 123564339
5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372423
(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
2-[6-[(2R)-2-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372406
1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 130372431

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine?
The IUPAC name of 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine (CID 144795318) is 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine.
What is the SMILES notation for 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine?
The canonical SMILES for 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine is [H]/N=C(/c1cc(N2CCCS(=O)CC2)ncn1)c1cc(OC(C)C)ncc1N.
What is the InChIKey of 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine?
The InChIKey is CQZAWYMNCPGTJO-CZIZESTLSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-12(2)26-17-8-13(14(19)10-21-17)18(20)15-9-16(23-11-22-15)24-4-3-6-27(25)7-5-24/h8-12,20H,3-7,19H2,1-2H3/b20-18+.
What are the key properties of 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine?
4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine has a molecular weight of 388.50 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine is sourced from PubChem (CID 144795318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).