acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide

C23H31FN6O3 — CID 143050431

IUPACacetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide
SMILESCC#N.CNC(CNC(C)=O)C1CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C21H28FN5O3.C2H3N/c1-11-18-15(20(29)25-21(30)27(18)14-4-5-14)8-16(22)19(11)26-7-6-13(10-26)17(23-3)9-24-12(2)28;1-2-3/h8,13-14,17,23H,4-7,9-10H2,1-3H3,(H,24,28)(H,25,29,30);1H3
InChIKeyBQMCCXXNYOYGKQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.55
Rot. Bonds6

About acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide

acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide (PubChem CID 143050431) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide.

Molecular Properties

Compound Nameacetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide
PubChem CID143050431
Molecular FormulaC23H31FN6O3
Molecular Weight458.54 g/mol
Exact Mass458.24
IUPAC Nameacetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide
SMILESCC#N.CNC(CNC(C)=O)C1CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C21H28FN5O3.C2H3N/c1-11-18-15(20(29)25-21(30)27(18)14-4-5-14)8-16(22)19(11)26-7-6-13(10-26)17(23-3)9-24-12(2)28;1-2-3/h8,13-14,17,23H,4-7,9-10H2,1-3H3,(H,24,28)(H,25,29,30);1H3
InChIKeyBQMCCXXNYOYGKQ-UHFFFAOYSA-N
XLogP1.55
TPSA123.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride
CID 10431617
N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide
CID 58945127
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10023582
1-cyclopropyl-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 140504612
tert-butyl N-[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-cyanoethyl]carbamate
CID 69449387
acetonitrile;3-amino-1-cyclopropyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methylquinazoline-2,4-dione
CID 143050424
N-[(1S)-1-[(3R)-1-[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-6-fluoro-8-methyl-2-oxoquinolin-7-yl]pyrrolidin-3-yl]ethyl]acetamide
CID 118864569
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione
CID 90926923
N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 173256584
[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 118864704
7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11773899
8-[3-(1,2-dihydroxyethyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 59074190

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide?
The IUPAC name of acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide (CID 143050431) is acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide.
What is the SMILES notation for acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide?
The canonical SMILES for acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide is CC#N.CNC(CNC(C)=O)C1CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1.
What is the InChIKey of acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide?
The InChIKey is BQMCCXXNYOYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3.C2H3N/c1-11-18-15(20(29)25-21(30)27(18)14-4-5-14)8-16(22)19(11)26-7-6-13(10-26)17(23-3)9-24-12(2)28;1-2-3/h8,13-14,17,23H,4-7,9-10H2,1-3H3,(H,24,28)(H,25,29,30);1H3.
What are the key properties of acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide?
acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 143050431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).