N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide

C16H17N3O4 — CID 97153419

IUPACN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NCC[C@H]2COc3ccccc3O2)c(=O)[nH]1
InChIInChI=1S/C16H17N3O4/c1-10-18-8-12(16(21)19-10)15(20)17-7-6-11-9-22-13-4-2-3-5-14(13)23-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,20)(H,18,19,21)/t11-/m0/s1
InChIKeyYXMXNGKJJOTZEC-NSHDSACASA-N
MW315.33 g/mol
LogP1.04
Rot. Bonds4

About N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide

N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 97153419) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID97153419
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NCC[C@H]2COc3ccccc3O2)c(=O)[nH]1
InChIInChI=1S/C16H17N3O4/c1-10-18-8-12(16(21)19-10)15(20)17-7-6-11-9-22-13-4-2-3-5-14(13)23-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,20)(H,18,19,21)/t11-/m0/s1
InChIKeyYXMXNGKJJOTZEC-NSHDSACASA-N
XLogP1.04
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 126433174
5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 77090998
2-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 77087256
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 99930693
4-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-methoxybenzamide
CID 86284070
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99930130
1-(difluoromethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-3-carboxamide
CID 90651872
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-thiophen-3-ylpyridine-3-carboxamide
CID 56739079
2-(1H-benzimidazol-2-yl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]acetamide
CID 99928585
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
CID 99945179
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 99937966

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 97153419) is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide is Cc1ncc(C(=O)NCC[C@H]2COc3ccccc3O2)c(=O)[nH]1.
What is the InChIKey of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is YXMXNGKJJOTZEC-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-18-8-12(16(21)19-10)15(20)17-7-6-11-9-22-13-4-2-3-5-14(13)23-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,20)(H,18,19,21)/t11-/m0/s1.
What are the key properties of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97153419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).