[3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone

C16H21ClN4O — CID 59225342

IUPAC[3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC(CNc2nc(Cl)ncc2C2CC2)C1
InChIInChI=1S/C16H21ClN4O/c17-16-19-7-13(11-4-5-11)14(20-16)18-6-10-8-21(9-10)15(22)12-2-1-3-12/h7,10-12H,1-6,8-9H2,(H,18,19,20)
InChIKeyPRGGZRHQPYVOFB-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.68
Rot. Bonds5

About [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone

[3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone (PubChem CID 59225342) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone
PubChem CID59225342
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name[3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC(CNc2nc(Cl)ncc2C2CC2)C1
InChIInChI=1S/C16H21ClN4O/c17-16-19-7-13(11-4-5-11)14(20-16)18-6-10-8-21(9-10)15(22)12-2-1-3-12/h7,10-12H,1-6,8-9H2,(H,18,19,20)
InChIKeyPRGGZRHQPYVOFB-UHFFFAOYSA-N
XLogP2.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone (CID 59225342) is [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CC(CNc2nc(Cl)ncc2C2CC2)C1.
What is the InChIKey of [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone?
The InChIKey is PRGGZRHQPYVOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c17-16-19-7-13(11-4-5-11)14(20-16)18-6-10-8-21(9-10)15(22)12-2-1-3-12/h7,10-12H,1-6,8-9H2,(H,18,19,20).
What are the key properties of [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone?
[3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone has a molecular weight of 320.82 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 59225342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).