N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide

C29H31N5O4 — CID 15990299

IUPACN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide
SMILESCCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(OC)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C29H31N5O4/c1-5-37-23-14-10-21(11-15-23)31-27-26(33-28(35)20-8-7-9-25(18-20)36-4)19(3)30-29(34-27)32-22-12-16-24(17-13-22)38-6-2/h7-18H,5-6H2,1-4H3,(H,33,35)(H2,30,31,32,34)
InChIKeyZYBLBLZSHUMZAI-UHFFFAOYSA-N
MW513.60 g/mol
LogP6.33
Rot. Bonds11

About N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide

N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide (PubChem CID 15990299) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide
PubChem CID15990299
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC NameN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide
SMILESCCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(OC)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C29H31N5O4/c1-5-37-23-14-10-21(11-15-23)31-27-26(33-28(35)20-8-7-9-25(18-20)36-4)19(3)30-29(34-27)32-22-12-16-24(17-13-22)38-6-2/h7-18H,5-6H2,1-4H3,(H,33,35)(H2,30,31,32,34)
InChIKeyZYBLBLZSHUMZAI-UHFFFAOYSA-N
XLogP6.33
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide?
The IUPAC name of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide (CID 15990299) is N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide?
The canonical SMILES for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide is CCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(OC)c3)c(Nc3ccc(OCC)cc3)n2)cc1.
What is the InChIKey of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide?
The InChIKey is ZYBLBLZSHUMZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-5-37-23-14-10-21(11-15-23)31-27-26(33-28(35)20-8-7-9-25(18-20)36-4)19(3)30-29(34-27)32-22-12-16-24(17-13-22)38-6-2/h7-18H,5-6H2,1-4H3,(H,33,35)(H2,30,31,32,34).
What are the key properties of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide?
N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide has a molecular weight of 513.60 g/mol, XLogP of 6.33, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-methoxybenzamide is sourced from PubChem (CID 15990299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).