1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione

C24H30N4O3S — CID 169187377

IUPAC1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione
SMILESC=CC(=O)N1CC(n2c(=O)c3cc(SNC4(C)CC4)ccc3n(CC3CC3)c2=O)CC1C
InChIInChI=1S/C24H30N4O3S/c1-4-21(29)26-14-17(11-15(26)2)28-22(30)19-12-18(32-25-24(3)9-10-24)7-8-20(19)27(23(28)31)13-16-5-6-16/h4,7-8,12,15-17,25H,1,5-6,9-11,13-14H2,2-3H3
InChIKeyIJMDQZPQRSBZBH-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.07
Rot. Bonds7

About 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione

1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione (PubChem CID 169187377) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione
PubChem CID169187377
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione
SMILESC=CC(=O)N1CC(n2c(=O)c3cc(SNC4(C)CC4)ccc3n(CC3CC3)c2=O)CC1C
InChIInChI=1S/C24H30N4O3S/c1-4-21(29)26-14-17(11-15(26)2)28-22(30)19-12-18(32-25-24(3)9-10-24)7-8-20(19)27(23(28)31)13-16-5-6-16/h4,7-8,12,15-17,25H,1,5-6,9-11,13-14H2,2-3H3
InChIKeyIJMDQZPQRSBZBH-UHFFFAOYSA-N
XLogP3.07
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione
CID 169187503
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione
CID 170215287
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid
CID 169187521
3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione
CID 169187434
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
CID 169187479
3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione
CID 169187466
3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione
CID 169187375
N-[6-[(1-methylcyclopropyl)amino]sulfanyl-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
CID 169187173
1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide
CID 170218885
3-(methylamino)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione
CID 170224458
1-(cyclopropylmethyl)-3-(2-methylazetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyloxyquinazoline-2,4-dione
CID 169187475
tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
CID 169187469

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione (CID 169187377) is 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione is C=CC(=O)N1CC(n2c(=O)c3cc(SNC4(C)CC4)ccc3n(CC3CC3)c2=O)CC1C.
What is the InChIKey of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione?
The InChIKey is IJMDQZPQRSBZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-4-21(29)26-14-17(11-15(26)2)28-22(30)19-12-18(32-25-24(3)9-10-24)7-8-20(19)27(23(28)31)13-16-5-6-16/h4,7-8,12,15-17,25H,1,5-6,9-11,13-14H2,2-3H3.
What are the key properties of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione?
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione has a molecular weight of 454.60 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione is sourced from PubChem (CID 169187377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).