1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one

C19H21ClN4O5 — CID 3751246

IUPAC1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncc(C=CC(=O)N2CCOC(COc3cccnc3Cl)C2)c(OC)n1
InChIInChI=1S/C19H21ClN4O5/c1-26-18-13(10-22-19(23-18)27-2)5-6-16(25)24-8-9-28-14(11-24)12-29-15-4-3-7-21-17(15)20/h3-7,10,14H,8-9,11-12H2,1-2H3
InChIKeyYDUPYTOXXOIUOO-UHFFFAOYSA-N
MW420.85 g/mol
LogP1.86
Rot. Bonds7

About 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one

1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one (PubChem CID 3751246) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
PubChem CID3751246
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncc(C=CC(=O)N2CCOC(COc3cccnc3Cl)C2)c(OC)n1
InChIInChI=1S/C19H21ClN4O5/c1-26-18-13(10-22-19(23-18)27-2)5-6-16(25)24-8-9-28-14(11-24)12-29-15-4-3-7-21-17(15)20/h3-7,10,14H,8-9,11-12H2,1-2H3
InChIKeyYDUPYTOXXOIUOO-UHFFFAOYSA-N
XLogP1.86
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-3-pyridinyl)-[(2S)-2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 92758229
(E)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 81208224
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methanone
CID 4988485
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
CID 3834529
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3821360
2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 75374480
(2E)-1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(furan-2-yl)-2-methoxyiminoethanone
CID 74227391
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87680787
1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3804087
1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 3483666
3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3669028
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 3402504

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one (CID 3751246) is 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one is COc1ncc(C=CC(=O)N2CCOC(COc3cccnc3Cl)C2)c(OC)n1.
What is the InChIKey of 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is YDUPYTOXXOIUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-26-18-13(10-22-19(23-18)27-2)5-6-16(25)24-8-9-28-14(11-24)12-29-15-4-3-7-21-17(15)20/h3-7,10,14H,8-9,11-12H2,1-2H3.
What are the key properties of 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one?
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 420.85 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 3751246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).