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

C14H14N4O2 — CID 10378420

IUPAC2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid
SMILESO=C(O)CNc1ncnc2c1CCNc1ccccc1-2
InChIInChI=1S/C14H14N4O2/c19-12(20)7-16-14-10-5-6-15-11-4-2-1-3-9(11)13(10)17-8-18-14/h1-4,8,15H,5-7H2,(H,19,20)(H,16,17,18)
InChIKeyORBCRJPWXKPKME-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.61
Rot. Bonds3

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

2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid (PubChem CID 10378420) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid
PubChem CID10378420
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid
SMILESO=C(O)CNc1ncnc2c1CCNc1ccccc1-2
InChIInChI=1S/C14H14N4O2/c19-12(20)7-16-14-10-5-6-15-11-4-2-1-3-9(11)13(10)17-8-18-14/h1-4,8,15H,5-7H2,(H,19,20)(H,16,17,18)
InChIKeyORBCRJPWXKPKME-UHFFFAOYSA-N
XLogP1.61
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid?
The IUPAC name of 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid (CID 10378420) is 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid is O=C(O)CNc1ncnc2c1CCNc1ccccc1-2.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid?
The InChIKey is ORBCRJPWXKPKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c19-12(20)7-16-14-10-5-6-15-11-4-2-1-3-9(11)13(10)17-8-18-14/h1-4,8,15H,5-7H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid?
2-(6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-ylamino)acetic acid has a molecular weight of 270.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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)acetic acid is sourced from PubChem (CID 10378420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).