1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea

C28H31Cl2N7O — CID 5328137

IUPAC1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
SMILESCCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)Nc3ccccc3)nc2n1
InChIInChI=1S/C28H31Cl2N7O/c1-3-37(4-2)16-9-8-15-31-27-32-18-19-17-21(24-22(29)13-10-14-23(24)30)26(34-25(19)35-27)36-28(38)33-20-11-6-5-7-12-20/h5-7,10-14,17-18H,3-4,8-9,15-16H2,1-2H3,(H3,31,32,33,34,35,36,38)
InChIKeyLYJIVFCOOJRVBF-UHFFFAOYSA-N
MW552.51 g/mol
LogP7.18
Rot. Bonds11

About 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea

1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea (PubChem CID 5328137) has the molecular formula C28H31Cl2N7O and a molecular weight of 552.51 g/mol. Its IUPAC name is 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
PubChem CID5328137
Molecular FormulaC28H31Cl2N7O
Molecular Weight552.51 g/mol
Exact Mass551.20
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
SMILESCCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)Nc3ccccc3)nc2n1
InChIInChI=1S/C28H31Cl2N7O/c1-3-37(4-2)16-9-8-15-31-27-32-18-19-17-21(24-22(29)13-10-14-23(24)30)26(34-25(19)35-27)36-28(38)33-20-11-6-5-7-12-20/h5-7,10-14,17-18H,3-4,8-9,15-16H2,1-2H3,(H3,31,32,33,34,35,36,38)
InChIKeyLYJIVFCOOJRVBF-UHFFFAOYSA-N
XLogP7.18
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 57.18
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-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea (CID 5328137) is 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea is CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)Nc3ccccc3)nc2n1.
What is the InChIKey of 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?
The InChIKey is LYJIVFCOOJRVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N7O/c1-3-37(4-2)16-9-8-15-31-27-32-18-19-17-21(24-22(29)13-10-14-23(24)30)26(34-25(19)35-27)36-28(38)33-20-11-6-5-7-12-20/h5-7,10-14,17-18H,3-4,8-9,15-16H2,1-2H3,(H3,31,32,33,34,35,36,38).
What are the key properties of 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?
1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea has a molecular weight of 552.51 g/mol, XLogP of 7.18, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea is sourced from PubChem (CID 5328137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).