(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C35H41N5O5 — CID 11844615

IUPAC(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)cc3)n2)c(OC)c1
InChIInChI=1S/C35H41N5O5/c1-25-10-8-11-26(2)33(25)45-35(41)40(30-17-16-29(42-3)24-31(30)43-4)32-18-19-36-34(38-32)37-27-12-14-28(15-13-27)44-23-9-22-39-20-6-5-7-21-39/h8,10-19,24H,5-7,9,20-23H2,1-4H3,(H,36,37,38)
InChIKeyCQKMMXFWQMPMFC-UHFFFAOYSA-N
MW611.74 g/mol
LogP7.45
Rot. Bonds12

About (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 11844615) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
PubChem CID11844615
Molecular FormulaC35H41N5O5
Molecular Weight611.74 g/mol
Exact Mass611.31
IUPAC Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)cc3)n2)c(OC)c1
InChIInChI=1S/C35H41N5O5/c1-25-10-8-11-26(2)33(25)45-35(41)40(30-17-16-29(42-3)24-31(30)43-4)32-18-19-36-34(38-32)37-27-12-14-28(15-13-27)44-23-9-22-39-20-6-5-7-21-39/h8,10-19,24H,5-7,9,20-23H2,1-4H3,(H,36,37,38)
InChIKeyCQKMMXFWQMPMFC-UHFFFAOYSA-N
XLogP7.45
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 11844615) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)cc3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is CQKMMXFWQMPMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-25-10-8-11-26(2)33(25)45-35(41)40(30-17-16-29(42-3)24-31(30)43-4)32-18-19-36-34(38-32)37-27-12-14-28(15-13-27)44-23-9-22-39-20-6-5-7-21-39/h8,10-19,24H,5-7,9,20-23H2,1-4H3,(H,36,37,38).
What are the key properties of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 611.74 g/mol, XLogP of 7.45, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11844615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).