[(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

C38H48N6O4 — CID 69204796

IUPAC[(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1cc(Nc2nccc(N(C(=O)O)C(c3cc(C)ccc3C)c3c(C)cc(C)cc3C)n2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C38H48N6O4/c1-25-9-10-27(3)31(23-25)36(35-28(4)21-26(2)22-29(35)5)44(38(45)46)34-13-14-39-37(41-34)40-30-11-12-32(33(24-30)47-7)48-20-8-15-43-18-16-42(6)17-19-43/h9-14,21-24,36H,8,15-20H2,1-7H3,(H,45,46)(H,39,40,41)
InChIKeyDXTRLPYNKYDLEC-UHFFFAOYSA-N
MW652.84 g/mol
LogP7.06
Rot. Bonds12

About [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

[(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204796) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69204796
Molecular FormulaC38H48N6O4
Molecular Weight652.84 g/mol
Exact Mass652.37
IUPAC Name[(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1cc(Nc2nccc(N(C(=O)O)C(c3cc(C)ccc3C)c3c(C)cc(C)cc3C)n2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C38H48N6O4/c1-25-9-10-27(3)31(23-25)36(35-28(4)21-26(2)22-29(35)5)44(38(45)46)34-13-14-39-37(41-34)40-30-11-12-32(33(24-30)47-7)48-20-8-15-43-18-16-42(6)17-19-43/h9-14,21-24,36H,8,15-20H2,1-7H3,(H,45,46)(H,39,40,41)
InChIKeyDXTRLPYNKYDLEC-UHFFFAOYSA-N
XLogP7.06
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69204796) is [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is COc1cc(Nc2nccc(N(C(=O)O)C(c3cc(C)ccc3C)c3c(C)cc(C)cc3C)n2)ccc1OCCCN1CCN(C)CC1.
What is the InChIKey of [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is DXTRLPYNKYDLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-25-9-10-27(3)31(23-25)36(35-28(4)21-26(2)22-29(35)5)44(38(45)46)34-13-14-39-37(41-34)40-30-11-12-32(33(24-30)47-7)48-20-8-15-43-18-16-42(6)17-19-43/h9-14,21-24,36H,8,15-20H2,1-7H3,(H,45,46)(H,39,40,41).
What are the key properties of [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?
[(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 652.84 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).