(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate

C32H37N5O5 — CID 11844488

IUPAC(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN(C)C)cc3)n2)c(OC)c1
InChIInChI=1S/C32H37N5O5/c1-22-9-7-10-23(2)30(22)42-32(38)37(27-16-15-26(39-5)21-28(27)40-6)29-17-18-33-31(35-29)34-24-11-13-25(14-12-24)41-20-8-19-36(3)4/h7,9-18,21H,8,19-20H2,1-6H3,(H,33,34,35)
InChIKeyJBUBKVHDFJCRSZ-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.52
Rot. Bonds12

About (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 11844488) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID11844488
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN(C)C)cc3)n2)c(OC)c1
InChIInChI=1S/C32H37N5O5/c1-22-9-7-10-23(2)30(22)42-32(38)37(27-16-15-26(39-5)21-28(27)40-6)29-17-18-33-31(35-29)34-24-11-13-25(14-12-24)41-20-8-19-36(3)4/h7,9-18,21H,8,19-20H2,1-6H3,(H,33,34,35)
InChIKeyJBUBKVHDFJCRSZ-UHFFFAOYSA-N
XLogP6.52
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.52
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-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 11844488) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN(C)C)cc3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is JBUBKVHDFJCRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-22-9-7-10-23(2)30(22)42-32(38)37(27-16-15-26(39-5)21-28(27)40-6)29-17-18-33-31(35-29)34-24-11-13-25(14-12-24)41-20-8-19-36(3)4/h7,9-18,21H,8,19-20H2,1-6H3,(H,33,34,35).
What are the key properties of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 571.68 g/mol, XLogP of 6.52, 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-(dimethylamino)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11844488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).