3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione

C18H22N4O3S — CID 169187434

IUPAC3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione
SMILESO=c1c2cc(SNC3(O)CC3)ccc2n(CC2CC2)c(=O)n1C1CNC1
InChIInChI=1S/C18H22N4O3S/c23-16-14-7-13(26-20-18(25)5-6-18)3-4-15(14)21(10-11-1-2-11)17(24)22(16)12-8-19-9-12/h3-4,7,11-12,19-20,25H,1-2,5-6,8-10H2
InChIKeyNZXCGJRVWVWOOR-UHFFFAOYSA-N
MW374.47 g/mol
LogP0.80
Rot. Bonds6

About 3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione

3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione (PubChem CID 169187434) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione
PubChem CID169187434
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione
SMILESO=c1c2cc(SNC3(O)CC3)ccc2n(CC2CC2)c(=O)n1C1CNC1
InChIInChI=1S/C18H22N4O3S/c23-16-14-7-13(26-20-18(25)5-6-18)3-4-15(14)21(10-11-1-2-11)17(24)22(16)12-8-19-9-12/h3-4,7,11-12,19-20,25H,1-2,5-6,8-10H2
InChIKeyNZXCGJRVWVWOOR-UHFFFAOYSA-N
XLogP0.80
TPSA88.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione?
The IUPAC name of 3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione (CID 169187434) is 3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione.
What is the SMILES notation for 3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione?
The canonical SMILES for 3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione is O=c1c2cc(SNC3(O)CC3)ccc2n(CC2CC2)c(=O)n1C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione?
The InChIKey is NZXCGJRVWVWOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-16-14-7-13(26-20-18(25)5-6-18)3-4-15(14)21(10-11-1-2-11)17(24)22(16)12-8-19-9-12/h3-4,7,11-12,19-20,25H,1-2,5-6,8-10H2.
What are the key properties of 3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione?
3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione has a molecular weight of 374.47 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-1-(cyclopropylmethyl)-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione is sourced from PubChem (CID 169187434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).