N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C22H27N3O3 — CID 71905642

IUPACN-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NC(c2nccc(C)n2)C2CC2)ccc1OC(C)C
InChIInChI=1S/C22H27N3O3/c1-14(2)28-18-9-5-16(13-19(18)27-4)6-10-20(26)25-21(17-7-8-17)22-23-12-11-15(3)24-22/h5-6,9-14,17,21H,7-8H2,1-4H3,(H,25,26)
InChIKeyUXQJZNMIQISXET-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.86
Rot. Bonds8

About N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 71905642) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID71905642
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NC(c2nccc(C)n2)C2CC2)ccc1OC(C)C
InChIInChI=1S/C22H27N3O3/c1-14(2)28-18-9-5-16(13-19(18)27-4)6-10-20(26)25-21(17-7-8-17)22-23-12-11-15(3)24-22/h5-6,9-14,17,21H,7-8H2,1-4H3,(H,25,26)
InChIKeyUXQJZNMIQISXET-UHFFFAOYSA-N
XLogP3.86
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75395368
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4157604
(E)-N-(1-adamantyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26910618
(E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194432
(2R)-N-[(R)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2-methoxy-2-phenylacetamide
CID 97347694
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794805
(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 34333135
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide
CID 126832519
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
N-(3-chloro-4-methoxyphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583429

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 71905642) is N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)NC(c2nccc(C)n2)C2CC2)ccc1OC(C)C.
What is the InChIKey of N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is UXQJZNMIQISXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14(2)28-18-9-5-16(13-19(18)27-4)6-10-20(26)25-21(17-7-8-17)22-23-12-11-15(3)24-22/h5-6,9-14,17,21H,7-8H2,1-4H3,(H,25,26).
What are the key properties of N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 381.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 71905642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).