methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate

C27H33N3O5 — CID 176639743

IUPACmethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate
SMILESCCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c1C(=O)OC
InChIInChI=1S/C27H33N3O5/c1-6-7-16-35-25-24(26(31)34-5)19(2)28-27(29-25)30(17-20-8-12-22(32-3)13-9-20)18-21-10-14-23(33-4)15-11-21/h8-15H,6-7,16-18H2,1-5H3
InChIKeyXSYOZNMLPYAQJP-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.97
Rot. Bonds12

About methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate

methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate (PubChem CID 176639743) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate
PubChem CID176639743
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namemethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate
SMILESCCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c1C(=O)OC
InChIInChI=1S/C27H33N3O5/c1-6-7-16-35-25-24(26(31)34-5)19(2)28-27(29-25)30(17-20-8-12-22(32-3)13-9-20)18-21-10-14-23(33-4)15-11-21/h8-15H,6-7,16-18H2,1-5H3
InChIKeyXSYOZNMLPYAQJP-UHFFFAOYSA-N
XLogP4.97
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate (CID 176639743) is methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate is CCCCOc1nc(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-butoxy-6-methylpyrimidine-5-carboxylate?
The InChIKey is XSYOZNMLPYAQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-6-7-16-35-25-24(26(31)34-5)19(2)28-27(29-25)30(17-20-8-12-22(32-3)13-9-20)18-21-10-14-23(33-4)15-11-21/h8-15H,6-7,16-18H2,1-5H3.
What are the key properties of methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate?
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-4-butoxy-6-methylpyrimidine-5-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 4.97, 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-butoxy-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 176639743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).