2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C17H20Br2N4O — CID 135895157

IUPAC2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2c1CCC2
InChIInChI=1S/C17H20Br2N4O/c18-12-7-11(8-13(19)9-12)10-20-5-2-6-21-17-22-15-4-1-3-14(15)16(24)23-17/h7-9,20H,1-6,10H2,(H2,21,22,23,24)
InChIKeyOIBIQDZGRJHJRN-UHFFFAOYSA-N
MW456.18 g/mol
LogP3.38
Rot. Bonds7

About 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135895157) has the molecular formula C17H20Br2N4O and a molecular weight of 456.18 g/mol. Its IUPAC name is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135895157
Molecular FormulaC17H20Br2N4O
Molecular Weight456.18 g/mol
Exact Mass454.00
IUPAC Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2c1CCC2
InChIInChI=1S/C17H20Br2N4O/c18-12-7-11(8-13(19)9-12)10-20-5-2-6-21-17-22-15-4-1-3-14(15)16(24)23-17/h7-9,20H,1-6,10H2,(H2,21,22,23,24)
InChIKeyOIBIQDZGRJHJRN-UHFFFAOYSA-N
XLogP3.38
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.18
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3,5-Dibromo-benzylamino)-propylamino]-6-phenyl-1H-pyrimidin-4-one
CID 135906472
6-Benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383005
7-[(3-Bromo-4-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665480
7-[(2-Bromophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665482
7-[(4-Bromophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665483
7-[(3-Bromophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665484
7-[(3-Bromophenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665514
2-((3-bromobenzyl)amino)-6,7-dihydro-4H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8(5H)-one
CID 1855871
3-bromo-N-[3-[(N-cyclopent-3-en-1-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide
CID 109770689
3-bromo-N-[3-[[(cyclopent-3-en-1-ylamino)-(ethylamino)methylidene]amino]propyl]benzamide
CID 109771983
3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide
CID 110927834
2-Amino-6-[(3-bromophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918570

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135895157) is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2c1CCC2.
What is the InChIKey of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is OIBIQDZGRJHJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N4O/c18-12-7-11(8-13(19)9-12)10-20-5-2-6-21-17-22-15-4-1-3-14(15)16(24)23-17/h7-9,20H,1-6,10H2,(H2,21,22,23,24).
What are the key properties of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 456.18 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135895157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).