methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate

C28H35N3O5 — CID 176639730

IUPACmethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate
SMILESCCCC(C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c1C(=O)OC
InChIInChI=1S/C28H35N3O5/c1-7-8-19(2)36-26-25(27(32)35-6)20(3)29-28(30-26)31(17-21-9-13-23(33-4)14-10-21)18-22-11-15-24(34-5)16-12-22/h9-16,19H,7-8,17-18H2,1-6H3
InChIKeyNMNVEGDINSXMLB-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.36
Rot. Bonds12

About methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate

methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate (PubChem CID 176639730) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate
PubChem CID176639730
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Namemethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate
SMILESCCCC(C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c1C(=O)OC
InChIInChI=1S/C28H35N3O5/c1-7-8-19(2)36-26-25(27(32)35-6)20(3)29-28(30-26)31(17-21-9-13-23(33-4)14-10-21)18-22-11-15-24(34-5)16-12-22/h9-16,19H,7-8,17-18H2,1-6H3
InChIKeyNMNVEGDINSXMLB-UHFFFAOYSA-N
XLogP5.36
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate (CID 176639730) is methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate is CCCC(C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c1C(=O)OC.
What is the InChIKey of methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate?
The InChIKey is NMNVEGDINSXMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-7-8-19(2)36-26-25(27(32)35-6)20(3)29-28(30-26)31(17-21-9-13-23(33-4)14-10-21)18-22-11-15-24(34-5)16-12-22/h9-16,19H,7-8,17-18H2,1-6H3.
What are the key properties of methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate?
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-6-pentan-2-yloxypyrimidine-5-carboxylate is sourced from PubChem (CID 176639730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).