4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one

C18H13N5O3 — CID 135440319

IUPAC4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3[nH]ncc3c2)[nH]1
InChIInChI=1S/C18H13N5O3/c24-17-7-14(10-1-4-15-16(6-10)26-9-25-15)21-18(22-17)20-12-2-3-13-11(5-12)8-19-23-13/h1-8H,9H2,(H,19,23)(H2,20,21,22,24)
InChIKeyQDLBZBQZQLKYOQ-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.79
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one

4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one (PubChem CID 135440319) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one
PubChem CID135440319
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3[nH]ncc3c2)[nH]1
InChIInChI=1S/C18H13N5O3/c24-17-7-14(10-1-4-15-16(6-10)26-9-25-15)21-18(22-17)20-12-2-3-13-11(5-12)8-19-23-13/h1-8H,9H2,(H,19,23)(H2,20,21,22,24)
InChIKeyQDLBZBQZQLKYOQ-UHFFFAOYSA-N
XLogP2.79
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one
CID 135764116
ethane;6-[2-(1H-indazol-5-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 143370576
8-[(1H-indazol-5-ylamino)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 46958621
6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-5-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-3-carboxamide
CID 90755178
N-(4-fluorophenyl)-1H-indazol-5-amine
CID 91229030
4-(1H-indazol-5-yl)-6-pyrrolidin-1-yl-1H-pyridin-2-one
CID 59028174
2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one
CID 136692120
2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one
CID 135773852
4-(1H-indazol-5-yl)-6-piperidin-1-yl-1H-pyridin-2-one
CID 59028194
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indazol-5-amine
CID 23734124
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
3-(1H-indazol-5-ylamino)-1-methyl-5-(2-methyl-1H-indol-6-yl)pyrazin-2-one
CID 167202737

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one (CID 135440319) is 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one is O=c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3[nH]ncc3c2)[nH]1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one?
The InChIKey is QDLBZBQZQLKYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c24-17-7-14(10-1-4-15-16(6-10)26-9-25-15)21-18(22-17)20-12-2-3-13-11(5-12)8-19-23-13/h1-8H,9H2,(H,19,23)(H2,20,21,22,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one?
4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one has a molecular weight of 347.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135440319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).