2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

C12H18N4O2 — CID 55163994

IUPAC2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cnc(N2CCCN(CC(=O)O)CC2)nc1
InChIInChI=1S/C12H18N4O2/c1-10-7-13-12(14-8-10)16-4-2-3-15(5-6-16)9-11(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyUNSNHMQFSCHVNU-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.38
Rot. Bonds3

About 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 55163994) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID55163994
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cnc(N2CCCN(CC(=O)O)CC2)nc1
InChIInChI=1S/C12H18N4O2/c1-10-7-13-12(14-8-10)16-4-2-3-15(5-6-16)9-11(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyUNSNHMQFSCHVNU-UHFFFAOYSA-N
XLogP0.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid (CID 55163994) is 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid is Cc1cnc(N2CCCN(CC(=O)O)CC2)nc1.
What is the InChIKey of 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is UNSNHMQFSCHVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-10-7-13-12(14-8-10)16-4-2-3-15(5-6-16)9-11(17)18/h7-8H,2-6,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 55163994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).