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

C23H29Cl2N7S — CID 5328175

IUPAC1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C23H29Cl2N7S/c1-4-26-23(33)31-21-16(19-17(24)9-7-10-18(19)25)13-15-14-28-22(30-20(15)29-21)27-11-8-12-32(5-2)6-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H3,26,27,28,29,30,31,33)
InChIKeyHFLUEICUUCYLAK-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.45
Rot. Bonds10

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

1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea (PubChem CID 5328175) has the molecular formula C23H29Cl2N7S and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea
PubChem CID5328175
Molecular FormulaC23H29Cl2N7S
Molecular Weight506.51 g/mol
Exact Mass505.16
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C23H29Cl2N7S/c1-4-26-23(33)31-21-16(19-17(24)9-7-10-18(19)25)13-15-14-28-22(30-20(15)29-21)27-11-8-12-32(5-2)6-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H3,26,27,28,29,30,31,33)
InChIKeyHFLUEICUUCYLAK-UHFFFAOYSA-N
XLogP5.45
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-ethylthiourea?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea (CID 5328175) is 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea is CCNC(=S)Nc1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea?
The InChIKey is HFLUEICUUCYLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N7S/c1-4-26-23(33)31-21-16(19-17(24)9-7-10-18(19)25)13-15-14-28-22(30-20(15)29-21)27-11-8-12-32(5-2)6-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H3,26,27,28,29,30,31,33).
What are the key properties of 1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea?
1-[6-(2,6-dichlorophenyl)-2-[3-(diethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-ethylthiourea has a molecular weight of 506.51 g/mol, XLogP of 5.45, 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-ethylthiourea is sourced from PubChem (CID 5328175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).