5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one

C29H33Cl2N5O — CID 44533323

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)ncc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H33Cl2N5O/c30-25-9-8-20(17-26(25)31)16-22-18-34-29(35-28(22)37)32-12-4-1-5-13-36-14-10-21(11-15-36)24-19-33-27-7-3-2-6-23(24)27/h2-3,6-9,17-19,21,33H,1,4-5,10-16H2,(H2,32,34,35,37)
InChIKeyNRGMMFDLCMTVBH-UHFFFAOYSA-N
MW538.52 g/mol
LogP6.61
Rot. Bonds10

About 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one

5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one (PubChem CID 44533323) has the molecular formula C29H33Cl2N5O and a molecular weight of 538.52 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one
PubChem CID44533323
Molecular FormulaC29H33Cl2N5O
Molecular Weight538.52 g/mol
Exact Mass537.21
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)ncc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H33Cl2N5O/c30-25-9-8-20(17-26(25)31)16-22-18-34-29(35-28(22)37)32-12-4-1-5-13-36-14-10-21(11-15-36)24-19-33-27-7-3-2-6-23(24)27/h2-3,6-9,17-19,21,33H,1,4-5,10-16H2,(H2,32,34,35,37)
InChIKeyNRGMMFDLCMTVBH-UHFFFAOYSA-N
XLogP6.61
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one (CID 44533323) is 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one is O=c1[nH]c(NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)ncc1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one?
The InChIKey is NRGMMFDLCMTVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N5O/c30-25-9-8-20(17-26(25)31)16-22-18-34-29(35-28(22)37)32-12-4-1-5-13-36-14-10-21(11-15-36)24-19-33-27-7-3-2-6-23(24)27/h2-3,6-9,17-19,21,33H,1,4-5,10-16H2,(H2,32,34,35,37).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one has a molecular weight of 538.52 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 44533323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).