8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide

C25H25N6O2+ — CID 143427762

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide
SMILESCN(C)c1cccc(Nc2nc3c(c[nH+]2)c(=O)c(C(N)=O)cn3-c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C25H24N6O2/c1-30(2)18-8-4-7-17(12-18)28-25-27-13-20-22(32)21(23(26)33)14-31(24(20)29-25)19-10-9-15-5-3-6-16(15)11-19/h4,7-14H,3,5-6H2,1-2H3,(H2,26,33)(H,27,28,29)/p+1
InChIKeyQKVQYFBPYPVUJZ-UHFFFAOYSA-O
MW441.52 g/mol
LogP2.60
Rot. Bonds5

About 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide

8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide (PubChem CID 143427762) has the molecular formula C25H25N6O2+ and a molecular weight of 441.52 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide
PubChem CID143427762
Molecular FormulaC25H25N6O2+
Molecular Weight441.52 g/mol
Exact Mass441.20
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide
SMILESCN(C)c1cccc(Nc2nc3c(c[nH+]2)c(=O)c(C(N)=O)cn3-c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C25H24N6O2/c1-30(2)18-8-4-7-17(12-18)28-25-27-13-20-22(32)21(23(26)33)14-31(24(20)29-25)19-10-9-15-5-3-6-16(15)11-19/h4,7-14H,3,5-6H2,1-2H3,(H2,26,33)(H,27,28,29)/p+1
InChIKeyQKVQYFBPYPVUJZ-UHFFFAOYSA-O
XLogP2.60
TPSA107.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide (CID 143427762) is 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide is CN(C)c1cccc(Nc2nc3c(c[nH+]2)c(=O)c(C(N)=O)cn3-c2ccc3c(c2)CCC3)c1.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide?
The InChIKey is QKVQYFBPYPVUJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N6O2/c1-30(2)18-8-4-7-17(12-18)28-25-27-13-20-22(32)21(23(26)33)14-31(24(20)29-25)19-10-9-15-5-3-6-16(15)11-19/h4,7-14H,3,5-6H2,1-2H3,(H2,26,33)(H,27,28,29)/p+1.
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(dimethylamino)anilino]-5-oxopyrido[2,3-d]pyrimidin-3-ium-6-carboxamide is sourced from PubChem (CID 143427762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).