3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione

C22H27Cl2N5O4S — CID 169187375

IUPAC3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione
SMILESCN1CCC(Cn2c(=O)n(C3CN(C(=O)C(Cl)Cl)C3)c(=O)c3cc(SNC4(O)CC4)ccc32)C1
InChIInChI=1S/C22H27Cl2N5O4S/c1-26-7-4-13(9-26)10-28-17-3-2-15(34-25-22(33)5-6-22)8-16(17)19(30)29(21(28)32)14-11-27(12-14)20(31)18(23)24/h2-3,8,13-14,18,25,33H,4-7,9-12H2,1H3
InChIKeyPXZMASMGYLPKSQ-UHFFFAOYSA-N
MW528.46 g/mol
LogP1.38
Rot. Bonds7

About 3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione

3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione (PubChem CID 169187375) has the molecular formula C22H27Cl2N5O4S and a molecular weight of 528.46 g/mol. Its IUPAC name is 3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione
PubChem CID169187375
Molecular FormulaC22H27Cl2N5O4S
Molecular Weight528.46 g/mol
Exact Mass527.12
IUPAC Name3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione
SMILESCN1CCC(Cn2c(=O)n(C3CN(C(=O)C(Cl)Cl)C3)c(=O)c3cc(SNC4(O)CC4)ccc32)C1
InChIInChI=1S/C22H27Cl2N5O4S/c1-26-7-4-13(9-26)10-28-17-3-2-15(34-25-22(33)5-6-22)8-16(17)19(30)29(21(28)32)14-11-27(12-14)20(31)18(23)24/h2-3,8,13-14,18,25,33H,4-7,9-12H2,1H3
InChIKeyPXZMASMGYLPKSQ-UHFFFAOYSA-N
XLogP1.38
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione?
The IUPAC name of 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) is 3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione is CN1CCC(Cn2c(=O)n(C3CN(C(=O)C(Cl)Cl)C3)c(=O)c3cc(SNC4(O)CC4)ccc32)C1.
What is the InChIKey of 3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione?
The InChIKey is PXZMASMGYLPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O4S/c1-26-7-4-13(9-26)10-28-17-3-2-15(34-25-22(33)5-6-22)8-16(17)19(30)29(21(28)32)14-11-27(12-14)20(31)18(23)24/h2-3,8,13-14,18,25,33H,4-7,9-12H2,1H3.
What are the key properties of 3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione?
3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione has a molecular weight of 528.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 169187375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).