1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

C25H33Br2N7O — CID 5328123

IUPAC1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCCN(CC)CCCNc1ncc2cc(-c3c(Br)cccc3Br)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C25H33Br2N7O/c1-6-34(7-2)13-9-12-28-23-29-15-16-14-17(20-18(26)10-8-11-19(20)27)22(30-21(16)31-23)32-24(35)33-25(3,4)5/h8,10-11,14-15H,6-7,9,12-13H2,1-5H3,(H3,28,29,30,31,32,33,35)
InChIKeyCADIAVLAXLUJAC-UHFFFAOYSA-N
MW607.40 g/mol
LogP6.28
Rot. Bonds9

About 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328123) has the molecular formula C25H33Br2N7O and a molecular weight of 607.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID5328123
Molecular FormulaC25H33Br2N7O
Molecular Weight607.40 g/mol
Exact Mass605.11
IUPAC Name1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCCN(CC)CCCNc1ncc2cc(-c3c(Br)cccc3Br)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C25H33Br2N7O/c1-6-34(7-2)13-9-12-28-23-29-15-16-14-17(20-18(26)10-8-11-19(20)27)22(30-21(16)31-23)32-24(35)33-25(3,4)5/h8,10-11,14-15H,6-7,9,12-13H2,1-5H3,(H3,28,29,30,31,32,33,35)
InChIKeyCADIAVLAXLUJAC-UHFFFAOYSA-N
XLogP6.28
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.40
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328123) is 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is CCN(CC)CCCNc1ncc2cc(-c3c(Br)cccc3Br)c(NC(=O)NC(C)(C)C)nc2n1.
What is the InChIKey of 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is CADIAVLAXLUJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Br2N7O/c1-6-34(7-2)13-9-12-28-23-29-15-16-14-17(20-18(26)10-8-11-19(20)27)22(30-21(16)31-23)32-24(35)33-25(3,4)5/h8,10-11,14-15H,6-7,9,12-13H2,1-5H3,(H3,28,29,30,31,32,33,35).
What are the key properties of 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 607.40 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(2,6-dibromophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).