2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid

C18H30N4O2 — CID 46985242

IUPAC2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCCCCN(Cc1cnc(NCC(=O)O)nc1)C1CCCCCC1
InChIInChI=1S/C18H30N4O2/c1-2-3-10-22(16-8-6-4-5-7-9-16)14-15-11-19-18(20-12-15)21-13-17(23)24/h11-12,16H,2-10,13-14H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyPKJXHVVDYJXRIK-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.30
Rot. Bonds9

About 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid

2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 46985242) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid
PubChem CID46985242
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCCCCN(Cc1cnc(NCC(=O)O)nc1)C1CCCCCC1
InChIInChI=1S/C18H30N4O2/c1-2-3-10-22(16-8-6-4-5-7-9-16)14-15-11-19-18(20-12-15)21-13-17(23)24/h11-12,16H,2-10,13-14H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyPKJXHVVDYJXRIK-UHFFFAOYSA-N
XLogP3.30
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid (CID 46985242) is 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid is CCCCN(Cc1cnc(NCC(=O)O)nc1)C1CCCCCC1.
What is the InChIKey of 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is PKJXHVVDYJXRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-2-3-10-22(16-8-6-4-5-7-9-16)14-15-11-19-18(20-12-15)21-13-17(23)24/h11-12,16H,2-10,13-14H2,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid?
2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 334.46 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[butyl(cycloheptyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 46985242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).