N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide

C21H25ClN4O2 — CID 123855655

IUPACN-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(C2CN(c3ncnc(OCC4CC4)c3Cl)C2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-13(25-14(2)27)16-5-7-17(8-6-16)18-9-26(10-18)20-19(22)21(24-12-23-20)28-11-15-3-4-15/h5-8,12-13,15,18H,3-4,9-11H2,1-2H3,(H,25,27)
InChIKeyHQZCCBXPHHPCAQ-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.72
Rot. Bonds7

About N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide

N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide (PubChem CID 123855655) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide
PubChem CID123855655
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC NameN-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(C2CN(c3ncnc(OCC4CC4)c3Cl)C2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-13(25-14(2)27)16-5-7-17(8-6-16)18-9-26(10-18)20-19(22)21(24-12-23-20)28-11-15-3-4-15/h5-8,12-13,15,18H,3-4,9-11H2,1-2H3,(H,25,27)
InChIKeyHQZCCBXPHHPCAQ-UHFFFAOYSA-N
XLogP3.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide (CID 123855655) is N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(C2CN(c3ncnc(OCC4CC4)c3Cl)C2)cc1.
What is the InChIKey of N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide?
The InChIKey is HQZCCBXPHHPCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-13(25-14(2)27)16-5-7-17(8-6-16)18-9-26(10-18)20-19(22)21(24-12-23-20)28-11-15-3-4-15/h5-8,12-13,15,18H,3-4,9-11H2,1-2H3,(H,25,27).
What are the key properties of N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide?
N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide has a molecular weight of 400.91 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 123855655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).