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

C20H25ClN4O2 — CID 78136823

IUPACN-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide
SMILESCCCOc1ncnc(N2CC(c3ccc(C(C)NC(C)=O)cc3)C2)c1Cl
InChIInChI=1S/C20H25ClN4O2/c1-4-9-27-20-18(21)19(22-12-23-20)25-10-17(11-25)16-7-5-15(6-8-16)13(2)24-14(3)26/h5-8,12-13,17H,4,9-11H2,1-3H3,(H,24,26)
InChIKeyPCJQRQJSOKQVRY-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.72
Rot. Bonds7

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

N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide (PubChem CID 78136823) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide
PubChem CID78136823
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC NameN-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide
SMILESCCCOc1ncnc(N2CC(c3ccc(C(C)NC(C)=O)cc3)C2)c1Cl
InChIInChI=1S/C20H25ClN4O2/c1-4-9-27-20-18(21)19(22-12-23-20)25-10-17(11-25)16-7-5-15(6-8-16)13(2)24-14(3)26/h5-8,12-13,17H,4,9-11H2,1-3H3,(H,24,26)
InChIKeyPCJQRQJSOKQVRY-UHFFFAOYSA-N
XLogP3.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
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-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide (CID 78136823) is N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide is CCCOc1ncnc(N2CC(c3ccc(C(C)NC(C)=O)cc3)C2)c1Cl.
What is the InChIKey of N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide?
The InChIKey is PCJQRQJSOKQVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-4-9-27-20-18(21)19(22-12-23-20)25-10-17(11-25)16-7-5-15(6-8-16)13(2)24-14(3)26/h5-8,12-13,17H,4,9-11H2,1-3H3,(H,24,26).
What are the key properties of N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide?
N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide has a molecular weight of 388.90 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-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 78136823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).