3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide

C18H21N3O4 — CID 126832519

IUPAC3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccn(C)c(=O)n2)ccc1OC(C)C
InChIInChI=1S/C18H21N3O4/c1-12(2)25-14-7-5-13(11-15(14)24-4)6-8-17(22)19-16-9-10-21(3)18(23)20-16/h5-12H,1-4H3,(H,19,20,22,23)
InChIKeyCKMNLSPFKJQHDD-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.23
Rot. Bonds6

About 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide

3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide (PubChem CID 126832519) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide
PubChem CID126832519
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccn(C)c(=O)n2)ccc1OC(C)C
InChIInChI=1S/C18H21N3O4/c1-12(2)25-14-7-5-13(11-15(14)24-4)6-8-17(22)19-16-9-10-21(3)18(23)20-16/h5-12H,1-4H3,(H,19,20,22,23)
InChIKeyCKMNLSPFKJQHDD-UHFFFAOYSA-N
XLogP2.23
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194432
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4157604
N-(3-chloro-4-methoxyphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583429
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040
(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 89064888
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(3-pyridin-4-yloxyphenyl)prop-2-enamide
CID 72691590
N-(2,3-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 76859978
(E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26699608
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359282
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547
(E)-N-[2-(2-imidazol-1-ylethoxy)phenyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 166192411

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide?
The IUPAC name of 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide (CID 126832519) is 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide?
The canonical SMILES for 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccn(C)c(=O)n2)ccc1OC(C)C.
What is the InChIKey of 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide?
The InChIKey is CKMNLSPFKJQHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(2)25-14-7-5-13(11-15(14)24-4)6-8-17(22)19-16-9-10-21(3)18(23)20-16/h5-12H,1-4H3,(H,19,20,22,23).
What are the key properties of 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide?
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide has a molecular weight of 343.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide is sourced from PubChem (CID 126832519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).