methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate

C29H24Cl2N4O3 — CID 66912040

IUPACmethyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccc(N(c2ccccc2)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H24Cl2N4O3/c1-38-28(37)25(34-27(36)26-23(30)11-6-12-24(26)31)13-5-8-20-14-16-22(17-15-20)35(21-9-3-2-4-10-21)29-32-18-7-19-33-29/h2-12,14-19,25H,13H2,1H3,(H,34,36)
InChIKeyHVVKRFGKUFGSQO-UHFFFAOYSA-N
MW547.44 g/mol
LogP6.63
Rot. Bonds9

About methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate

methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate (PubChem CID 66912040) has the molecular formula C29H24Cl2N4O3 and a molecular weight of 547.44 g/mol. Its IUPAC name is methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
PubChem CID66912040
Molecular FormulaC29H24Cl2N4O3
Molecular Weight547.44 g/mol
Exact Mass546.12
IUPAC Namemethyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccc(N(c2ccccc2)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H24Cl2N4O3/c1-38-28(37)25(34-27(36)26-23(30)11-6-12-24(26)31)13-5-8-20-14-16-22(17-15-20)35(21-9-3-2-4-10-21)29-32-18-7-19-33-29/h2-12,14-19,25H,13H2,1H3,(H,34,36)
InChIKeyHVVKRFGKUFGSQO-UHFFFAOYSA-N
XLogP6.63
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate?
The IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate (CID 66912040) is methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate.
What is the SMILES notation for methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate?
The canonical SMILES for methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate is COC(=O)C(CC=Cc1ccc(N(c2ccccc2)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate?
The InChIKey is HVVKRFGKUFGSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3/c1-38-28(37)25(34-27(36)26-23(30)11-6-12-24(26)31)13-5-8-20-14-16-22(17-15-20)35(21-9-3-2-4-10-21)29-32-18-7-19-33-29/h2-12,14-19,25H,13H2,1H3,(H,34,36).
What are the key properties of methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate?
methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate has a molecular weight of 547.44 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate is sourced from PubChem (CID 66912040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).