N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

C18H21N3O5 — CID 97194893

IUPACN-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCOc1cccc2c1OC[C@H](CNC(=O)Cn1cc(C)c(=O)[nH]c1=O)C2
InChIInChI=1S/C18H21N3O5/c1-11-8-21(18(24)20-17(11)23)9-15(22)19-7-12-6-13-4-3-5-14(25-2)16(13)26-10-12/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,23,24)/t12-/m0/s1
InChIKeyFGKSWPUPSHMGSB-LBPRGKRZSA-N
MW359.38 g/mol
LogP0.22
Rot. Bonds5

About N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 97194893) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID97194893
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCOc1cccc2c1OC[C@H](CNC(=O)Cn1cc(C)c(=O)[nH]c1=O)C2
InChIInChI=1S/C18H21N3O5/c1-11-8-21(18(24)20-17(11)23)9-15(22)19-7-12-6-13-4-3-5-14(25-2)16(13)26-10-12/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,23,24)/t12-/m0/s1
InChIKeyFGKSWPUPSHMGSB-LBPRGKRZSA-N
XLogP0.22
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(2-methyl-6-oxo-1-pyridinyl)propanamide
CID 97192487
N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenylsulfanylacetamide
CID 97278413
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidine-1-carboxamide
CID 72877803
N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 97198807
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 72838629
3-(3,4-dimethoxyphenyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide
CID 72881967
N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 97210078
N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2,6-dimethylpyridine-4-carboxamide
CID 99929986
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 72839596
N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 97208608
6-ethyl-N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1,5-dimethyl-2-oxopyridine-3-carboxamide
CID 97191298
6-ethyl-N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1,5-dimethyl-2-oxopyridine-3-carboxamide
CID 97191297

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 97194893) is N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is COc1cccc2c1OC[C@H](CNC(=O)Cn1cc(C)c(=O)[nH]c1=O)C2.
What is the InChIKey of N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is FGKSWPUPSHMGSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-11-8-21(18(24)20-17(11)23)9-15(22)19-7-12-6-13-4-3-5-14(25-2)16(13)26-10-12/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,23,24)/t12-/m0/s1.
What are the key properties of N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 359.38 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 97194893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).