1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea

C24H31Cl2N7O — CID 5328132

IUPAC1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea
SMILESCCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)C)nc2n1
InChIInChI=1S/C24H31Cl2N7O/c1-5-33(6-2)12-8-11-27-23-28-14-16-13-17(20-18(25)9-7-10-19(20)26)22(30-21(16)31-23)32-24(34)29-15(3)4/h7,9-10,13-15H,5-6,8,11-12H2,1-4H3,(H3,27,28,29,30,31,32,34)
InChIKeyCRQMGAADPYRSGJ-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.67
Rot. Bonds10

About 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea

1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea (PubChem CID 5328132) has the molecular formula C24H31Cl2N7O and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea
PubChem CID5328132
Molecular FormulaC24H31Cl2N7O
Molecular Weight504.47 g/mol
Exact Mass503.20
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea
SMILESCCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)C)nc2n1
InChIInChI=1S/C24H31Cl2N7O/c1-5-33(6-2)12-8-11-27-23-28-14-16-13-17(20-18(25)9-7-10-19(20)26)22(30-21(16)31-23)32-24(34)29-15(3)4/h7,9-10,13-15H,5-6,8,11-12H2,1-4H3,(H3,27,28,29,30,31,32,34)
InChIKeyCRQMGAADPYRSGJ-UHFFFAOYSA-N
XLogP5.67
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.67
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-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea (CID 5328132) is 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea is CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)C)nc2n1.
What is the InChIKey of 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea?
The InChIKey is CRQMGAADPYRSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N7O/c1-5-33(6-2)12-8-11-27-23-28-14-16-13-17(20-18(25)9-7-10-19(20)26)22(30-21(16)31-23)32-24(34)29-15(3)4/h7,9-10,13-15H,5-6,8,11-12H2,1-4H3,(H3,27,28,29,30,31,32,34).
What are the key properties of 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea?
1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea has a molecular weight of 504.47 g/mol, XLogP of 5.67, 10 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-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-propan-2-ylurea is sourced from PubChem (CID 5328132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).