6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione

C27H33N7O3 — CID 142197084

About 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione

6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione (PubChem CID 142197084) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
• PubChem CID: 142197084
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
• SMILES: Cc1cc(C)nc(N2CCN(C(=O)CCCn3c(=O)cc(Nc4ccc5c(c4)CCC5)[nH]c3=O)CC2)n1
• InChI: InChI=1S/C27H33N7O3/c1-18-15-19(2)29-26(28-18)33-13-11-32(12-14-33)24(35)7-4-10-34-25(36)17-23(31-27(34)37)30-22-9-8-20-5-3-6-21(20)16-22/h8-9,15-17,30H,3-7,10-14H2,1-2H3,(H,31,37)
• InChIKey: UXOJWDSVKYYQHD-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione (CID 142197084) is 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione is Cc1cc(C)nc(N2CCN(C(=O)CCCn3c(=O)cc(Nc4ccc5c(c4)CCC5)[nH]c3=O)CC2)n1.

What is the InChIKey of 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione?

The InChIKey is UXOJWDSVKYYQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-18-15-19(2)29-26(28-18)33-13-11-32(12-14-33)24(35)7-4-10-34-25(36)17-23(31-27(34)37)30-22-9-8-20-5-3-6-21(20)16-22/h8-9,15-17,30H,3-7,10-14H2,1-2H3,(H,31,37).

What are the key properties of 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione?

6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione has a molecular weight of 503.61 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142197084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).