6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one

C19H18ClN5O4S — CID 167972893

IUPAC6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one
SMILESNc1[nH]c(=O)ncc1N1CCN(C(=O)c2sc3cc4c(cc3c2Cl)OCCO4)CC1
InChIInChI=1S/C19H18ClN5O4S/c20-15-10-7-12-13(29-6-5-28-12)8-14(10)30-16(15)18(26)25-3-1-24(2-4-25)11-9-22-19(27)23-17(11)21/h7-9H,1-6H2,(H3,21,22,23,27)
InChIKeyFNHIJJCTKUBHMS-UHFFFAOYSA-N
MW447.90 g/mol
LogP1.95
Rot. Bonds2

About 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one

6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one (PubChem CID 167972893) has the molecular formula C19H18ClN5O4S and a molecular weight of 447.90 g/mol. Its IUPAC name is 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one
PubChem CID167972893
Molecular FormulaC19H18ClN5O4S
Molecular Weight447.90 g/mol
Exact Mass447.08
IUPAC Name6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one
SMILESNc1[nH]c(=O)ncc1N1CCN(C(=O)c2sc3cc4c(cc3c2Cl)OCCO4)CC1
InChIInChI=1S/C19H18ClN5O4S/c20-15-10-7-12-13(29-6-5-28-12)8-14(10)30-16(15)18(26)25-3-1-24(2-4-25)11-9-22-19(27)23-17(11)21/h7-9H,1-6H2,(H3,21,22,23,27)
InChIKeyFNHIJJCTKUBHMS-UHFFFAOYSA-N
XLogP1.95
TPSA113.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one?
The IUPAC name of 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one (CID 167972893) is 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one is Nc1[nH]c(=O)ncc1N1CCN(C(=O)c2sc3cc4c(cc3c2Cl)OCCO4)CC1.
What is the InChIKey of 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one?
The InChIKey is FNHIJJCTKUBHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S/c20-15-10-7-12-13(29-6-5-28-12)8-14(10)30-16(15)18(26)25-3-1-24(2-4-25)11-9-22-19(27)23-17(11)21/h7-9H,1-6H2,(H3,21,22,23,27).
What are the key properties of 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one?
6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one has a molecular weight of 447.90 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 167972893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).