2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid

C19H24N4O3 — CID 122061635

IUPAC2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nccc(-c3ccc(OC)cc3)n2)C1
InChIInChI=1S/C19H24N4O3/c1-3-23(12-18(24)25)15-10-14(11-15)21-19-20-9-8-17(22-19)13-4-6-16(26-2)7-5-13/h4-9,14-15H,3,10-12H2,1-2H3,(H,24,25)(H,20,21,22)
InChIKeyNATJWYRTCGWSQB-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.50
Rot. Bonds8

About 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122061635) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122061635
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nccc(-c3ccc(OC)cc3)n2)C1
InChIInChI=1S/C19H24N4O3/c1-3-23(12-18(24)25)15-10-14(11-15)21-19-20-9-8-17(22-19)13-4-6-16(26-2)7-5-13/h4-9,14-15H,3,10-12H2,1-2H3,(H,24,25)(H,20,21,22)
InChIKeyNATJWYRTCGWSQB-UHFFFAOYSA-N
XLogP2.50
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid (CID 122061635) is 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2nccc(-c3ccc(OC)cc3)n2)C1.
What is the InChIKey of 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is NATJWYRTCGWSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-23(12-18(24)25)15-10-14(11-15)21-19-20-9-8-17(22-19)13-4-6-16(26-2)7-5-13/h4-9,14-15H,3,10-12H2,1-2H3,(H,24,25)(H,20,21,22).
What are the key properties of 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 356.43 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).