2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid

C17H20N4O2S — CID 10472683

IUPAC2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1ncnc2c1CCNc1ccccc1-2)C(=O)O
InChIInChI=1S/C17H20N4O2S/c1-24-9-7-14(17(22)23)21-16-12-6-8-18-13-5-3-2-4-11(13)15(12)19-10-20-16/h2-5,10,14,18H,6-9H2,1H3,(H,22,23)(H,19,20,21)
InChIKeySOXSFBZAEAJPMY-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.73
Rot. Bonds6

About 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid

2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid (PubChem CID 10472683) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid
PubChem CID10472683
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1ncnc2c1CCNc1ccccc1-2)C(=O)O
InChIInChI=1S/C17H20N4O2S/c1-24-9-7-14(17(22)23)21-16-12-6-8-18-13-5-3-2-4-11(13)15(12)19-10-20-16/h2-5,10,14,18H,6-9H2,1H3,(H,22,23)(H,19,20,21)
InChIKeySOXSFBZAEAJPMY-UHFFFAOYSA-N
XLogP2.73
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104909365
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid
CID 104909225
2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride
CID 655841
(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 129497577
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid
CID 91966024
2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 3757037
2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
CID 60993833
2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
(2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid
CID 71826393
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid (CID 10472683) is 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid is CSCCC(Nc1ncnc2c1CCNc1ccccc1-2)C(=O)O.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is SOXSFBZAEAJPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-24-9-7-14(17(22)23)21-16-12-6-8-18-13-5-3-2-4-11(13)15(12)19-10-20-16/h2-5,10,14,18H,6-9H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid?
2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 344.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10472683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).