2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid

C11H15N3O2 — CID 83862859

IUPAC2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid
SMILESCc1nc2c(c(CC(=O)O)n1)CCNCC2
InChIInChI=1S/C11H15N3O2/c1-7-13-9-3-5-12-4-2-8(9)10(14-7)6-11(15)16/h12H,2-6H2,1H3,(H,15,16)
InChIKeyBBKGHLYPJZIIBV-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.10
Rot. Bonds2

About 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid

2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid (PubChem CID 83862859) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid
PubChem CID83862859
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid
SMILESCc1nc2c(c(CC(=O)O)n1)CCNCC2
InChIInChI=1S/C11H15N3O2/c1-7-13-9-3-5-12-4-2-8(9)10(14-7)6-11(15)16/h12H,2-6H2,1H3,(H,15,16)
InChIKeyBBKGHLYPJZIIBV-UHFFFAOYSA-N
XLogP0.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid
CID 83862857
1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)propan-2-one
CID 83858925
2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid
CID 83871683
2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid
CID 112711142
N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide
CID 50957422
2-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)acetic acid
CID 83871549
2-(2-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)acetic acid
CID 83862300
2-methyl-4-(2-methylpropyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 83848319
4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)butan-2-one
CID 83858928
2-(5-bromo-2,6-dimethylpyrimidin-4-yl)acetic acid
CID 130679243
1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone
CID 46992524
2-(4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)acetic acid
CID 83891041

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid?
The IUPAC name of 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid (CID 83862859) is 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid is Cc1nc2c(c(CC(=O)O)n1)CCNCC2.
What is the InChIKey of 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid?
The InChIKey is BBKGHLYPJZIIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7-13-9-3-5-12-4-2-8(9)10(14-7)6-11(15)16/h12H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid?
2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid has a molecular weight of 221.26 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid is sourced from PubChem (CID 83862859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).