2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal

C25H28Cl2N4O3 — CID 142330660

About 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal

2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal (PubChem CID 142330660) has the molecular formula C25H28Cl2N4O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal.

Molecular Properties

• Compound Name: 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal
• PubChem CID: 142330660
• Molecular Formula: C25H28Cl2N4O3
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.15
• IUPAC Name: 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal
• SMILES: C=CC=O.CNc1cccc(C)c1Nc1ncc(CCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
• InChI: InChI=1S/C22H24Cl2N4O2.C3H4O/c1-13-6-5-7-16(25-2)21(13)28-22-26-11-14(12-27-22)8-9-15-19(23)17(29-3)10-18(30-4)20(15)24;1-2-3-4/h5-7,10-12,25H,8-9H2,1-4H3,(H,26,27,28);2-3H,1H2
• InChIKey: URBIFPQZLHUDIG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal?

The IUPAC name of 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal (CID 142330660) is 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal.

What is the SMILES notation for 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal?

The canonical SMILES for 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal is C=CC=O.CNc1cccc(C)c1Nc1ncc(CCc2c(Cl)c(OC)cc(OC)c2Cl)cn1.

What is the InChIKey of 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal?

The InChIKey is URBIFPQZLHUDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2.C3H4O/c1-13-6-5-7-16(25-2)21(13)28-22-26-11-14(12-27-22)8-9-15-19(23)17(29-3)10-18(30-4)20(15)24;1-2-3-4/h5-7,10-12,25H,8-9H2,1-4H3,(H,26,27,28);2-3H,1H2.

What are the key properties of 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal?

2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal has a molecular weight of 503.43 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal is sourced from PubChem (CID 142330660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).