5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one

C20H27N7O — CID 148896322

IUPAC5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one
SMILESNCCCCN1CCN(c2cnc(N=C3Cc4ccccc4N3)[nH]c2=O)CC1
InChIInChI=1S/C20H27N7O/c21-7-3-4-8-26-9-11-27(12-10-26)17-14-22-20(25-19(17)28)24-18-13-15-5-1-2-6-16(15)23-18/h1-2,5-6,14H,3-4,7-13,21H2,(H2,22,23,24,25,28)
InChIKeyPFXXWVXGXWBYAK-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.33
Rot. Bonds6

About 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one

5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one (PubChem CID 148896322) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one
PubChem CID148896322
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one
SMILESNCCCCN1CCN(c2cnc(N=C3Cc4ccccc4N3)[nH]c2=O)CC1
InChIInChI=1S/C20H27N7O/c21-7-3-4-8-26-9-11-27(12-10-26)17-14-22-20(25-19(17)28)24-18-13-15-5-1-2-6-16(15)23-18/h1-2,5-6,14H,3-4,7-13,21H2,(H2,22,23,24,25,28)
InChIKeyPFXXWVXGXWBYAK-UHFFFAOYSA-N
XLogP1.33
TPSA102.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one (CID 148896322) is 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one is NCCCCN1CCN(c2cnc(N=C3Cc4ccccc4N3)[nH]c2=O)CC1.
What is the InChIKey of 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one?
The InChIKey is PFXXWVXGXWBYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c21-7-3-4-8-26-9-11-27(12-10-26)17-14-22-20(25-19(17)28)24-18-13-15-5-1-2-6-16(15)23-18/h1-2,5-6,14H,3-4,7-13,21H2,(H2,22,23,24,25,28).
What are the key properties of 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one?
5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one has a molecular weight of 381.48 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(1,3-dihydroindol-2-ylideneamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 148896322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).