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

C23H28N4O3S — CID 169187503

IUPAC1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)c3cc(SNC4(C)CC4)ccc3n(CC3CC3)c2=O)C1
InChIInChI=1S/C23H28N4O3S/c1-3-20(28)25-11-8-16(14-25)27-21(29)18-12-17(31-24-23(2)9-10-23)6-7-19(18)26(22(27)30)13-15-4-5-15/h3,6-7,12,15-16,24H,1,4-5,8-11,13-14H2,2H3/t16-/m1/s1
InChIKeyVARCDJTZMWDSGV-MRXNPFEDSA-N
MW440.57 g/mol
LogP2.68
Rot. Bonds7

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

1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione (PubChem CID 169187503) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione
PubChem CID169187503
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)c3cc(SNC4(C)CC4)ccc3n(CC3CC3)c2=O)C1
InChIInChI=1S/C23H28N4O3S/c1-3-20(28)25-11-8-16(14-25)27-21(29)18-12-17(31-24-23(2)9-10-23)6-7-19(18)26(22(27)30)13-15-4-5-15/h3,6-7,12,15-16,24H,1,4-5,8-11,13-14H2,2H3/t16-/m1/s1
InChIKeyVARCDJTZMWDSGV-MRXNPFEDSA-N
XLogP2.68
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.68
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-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione
CID 169187377
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
CID 169187479
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-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide
CID 170218885
3-(azetidin-3-yl)-6-[(1-methylcyclopropyl)amino]sulfanyl-1-[(1-methylcyclopropyl)methyl]quinazoline-2,4-dione
CID 169187466
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide
CID 169187451
3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187496
6-amino-1,3-bis(cyclopropylmethyl)quinazoline-2,4-dione
CID 118658560
1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408
N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 169187256

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione (CID 169187503) is 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione is C=CC(=O)N1CC[C@@H](n2c(=O)c3cc(SNC4(C)CC4)ccc3n(CC3CC3)c2=O)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione?
The InChIKey is VARCDJTZMWDSGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-3-20(28)25-11-8-16(14-25)27-21(29)18-12-17(31-24-23(2)9-10-23)6-7-19(18)26(22(27)30)13-15-4-5-15/h3,6-7,12,15-16,24H,1,4-5,8-11,13-14H2,2H3/t16-/m1/s1.
What are the key properties of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione?
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione has a molecular weight of 440.57 g/mol, XLogP of 2.68, 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-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione is sourced from PubChem (CID 169187503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).