2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid

C12H18N4O3 — CID 136958795

IUPAC2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1nc(N2CCCN(CC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H18N4O3/c1-9-13-10(7-11(17)14-9)16-4-2-3-15(5-6-16)8-12(18)19/h7H,2-6,8H2,1H3,(H,18,19)(H,13,14,17)
InChIKeyXPRVQLLHZYQZNU-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.32
Rot. Bonds3

About 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 136958795) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID136958795
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1nc(N2CCCN(CC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H18N4O3/c1-9-13-10(7-11(17)14-9)16-4-2-3-15(5-6-16)8-12(18)19/h7H,2-6,8H2,1H3,(H,18,19)(H,13,14,17)
InChIKeyXPRVQLLHZYQZNU-UHFFFAOYSA-N
XLogP-0.32
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 154779983
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
CID 136973219
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
2-methyl-4-(4-propylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136957344
4-[4-(5-aminopentyl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136972676
(3R)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136914110
4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 137015803
2-methyl-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 135592113
2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 114335407
2-methyl-4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 137007800
2-methyl-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 136977973
2-[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 56768578

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid (CID 136958795) is 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid is Cc1nc(N2CCCN(CC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is XPRVQLLHZYQZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9-13-10(7-11(17)14-9)16-4-2-3-15(5-6-16)8-12(18)19/h7H,2-6,8H2,1H3,(H,18,19)(H,13,14,17).
What are the key properties of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 136958795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).