(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

C32H36N6O3 — CID 69062433

IUPAC(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCCOc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C32H36N6O3/c1-5-40-28-12-7-6-11-27(28)38(32(39)41-30-23(2)9-8-10-24(30)3)29-17-18-33-31(35-29)34-25-13-15-26(16-14-25)37-21-19-36(4)20-22-37/h6-18H,5,19-22H2,1-4H3,(H,33,34,35)
InChIKeyIDGMUDUGGDEIAM-UHFFFAOYSA-N
MW552.68 g/mol
LogP6.32
Rot. Bonds8

About (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 69062433) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
PubChem CID69062433
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Name(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCCOc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C32H36N6O3/c1-5-40-28-12-7-6-11-27(28)38(32(39)41-30-23(2)9-8-10-24(30)3)29-17-18-33-31(35-29)34-25-13-15-26(16-14-25)37-21-19-36(4)20-22-37/h6-18H,5,19-22H2,1-4H3,(H,33,34,35)
InChIKeyIDGMUDUGGDEIAM-UHFFFAOYSA-N
XLogP6.32
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 69062433) is (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is CCOc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is IDGMUDUGGDEIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-5-40-28-12-7-6-11-27(28)38(32(39)41-30-23(2)9-8-10-24(30)3)29-17-18-33-31(35-29)34-25-13-15-26(16-14-25)37-21-19-36(4)20-22-37/h6-18H,5,19-22H2,1-4H3,(H,33,34,35).
What are the key properties of (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 552.68 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69062433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).