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

C23H28N4O3S — CID 170215287

IUPAC1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione
SMILESC=CC(=O)N1CC(C)(n2c(=O)c3cc(SNC4(C)CC4)ccc3n(CC3CC3)c2=O)C1
InChIInChI=1S/C23H28N4O3S/c1-4-19(28)25-13-23(3,14-25)27-20(29)17-11-16(31-24-22(2)9-10-22)7-8-18(17)26(21(27)30)12-15-5-6-15/h4,7-8,11,15,24H,1,5-6,9-10,12-14H2,2-3H3
InChIKeyNPDPEWVCVJMWSQ-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.47
Rot. Bonds7

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

1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione (PubChem CID 170215287) 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-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione
PubChem CID170215287
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione
SMILESC=CC(=O)N1CC(C)(n2c(=O)c3cc(SNC4(C)CC4)ccc3n(CC3CC3)c2=O)C1
InChIInChI=1S/C23H28N4O3S/c1-4-19(28)25-13-23(3,14-25)27-20(29)17-11-16(31-24-22(2)9-10-22)7-8-18(17)26(21(27)30)12-15-5-6-15/h4,7-8,11,15,24H,1,5-6,9-10,12-14H2,2-3H3
InChIKeyNPDPEWVCVJMWSQ-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione (CID 170215287) is 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione is C=CC(=O)N1CC(C)(n2c(=O)c3cc(SNC4(C)CC4)ccc3n(CC3CC3)c2=O)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione?
The InChIKey is NPDPEWVCVJMWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-4-19(28)25-13-23(3,14-25)27-20(29)17-11-16(31-24-22(2)9-10-22)7-8-18(17)26(21(27)30)12-15-5-6-15/h4,7-8,11,15,24H,1,5-6,9-10,12-14H2,2-3H3.
What are the key properties of 1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione?
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione has a molecular weight of 440.57 g/mol, XLogP of 2.47, 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-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione is sourced from PubChem (CID 170215287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).