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

C24H31Cl2N7O — CID 5328134

IUPAC1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C24H31Cl2N7O/c1-4-27-24(34)32-22-17(20-18(25)10-9-11-19(20)26)14-16-15-29-23(31-21(16)30-22)28-12-7-8-13-33(5-2)6-3/h9-11,14-15H,4-8,12-13H2,1-3H3,(H3,27,28,29,30,31,32,34)
InChIKeyGCTRVFZGBTUDPW-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.67
Rot. Bonds11

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

1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea (PubChem CID 5328134) has the molecular formula C24H31Cl2N7O and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea
PubChem CID5328134
Molecular FormulaC24H31Cl2N7O
Molecular Weight504.47 g/mol
Exact Mass503.20
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C24H31Cl2N7O/c1-4-27-24(34)32-22-17(20-18(25)10-9-11-19(20)26)14-16-15-29-23(31-21(16)30-22)28-12-7-8-13-33(5-2)6-3/h9-11,14-15H,4-8,12-13H2,1-3H3,(H3,27,28,29,30,31,32,34)
InChIKeyGCTRVFZGBTUDPW-UHFFFAOYSA-N
XLogP5.67
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
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-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea (CID 5328134) is 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea is CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea?
The InChIKey is GCTRVFZGBTUDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N7O/c1-4-27-24(34)32-22-17(20-18(25)10-9-11-19(20)26)14-16-15-29-23(31-21(16)30-22)28-12-7-8-13-33(5-2)6-3/h9-11,14-15H,4-8,12-13H2,1-3H3,(H3,27,28,29,30,31,32,34).
What are the key properties of 1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea?
1-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea has a molecular weight of 504.47 g/mol, XLogP of 5.67, 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-ethylurea is sourced from PubChem (CID 5328134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).