N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide

C33H38N6O4 — CID 25113175

IUPACN-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1Oc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C33H38N6O4/c1-4-42-28-10-5-6-11-29(28)43-32-27(31(41)36-30-23(2)8-7-9-24(30)3)22-34-33(37-32)35-25-12-14-26(15-13-25)39-18-16-38(17-19-39)20-21-40/h5-15,22,40H,4,16-21H2,1-3H3,(H,36,41)(H,34,35,37)
InChIKeyQFKVGNGFBPPYQL-UHFFFAOYSA-N
MW582.71 g/mol
LogP5.39
Rot. Bonds11

About N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide (PubChem CID 25113175) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
PubChem CID25113175
Molecular FormulaC33H38N6O4
Molecular Weight582.71 g/mol
Exact Mass582.30
IUPAC NameN-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1Oc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C33H38N6O4/c1-4-42-28-10-5-6-11-29(28)43-32-27(31(41)36-30-23(2)8-7-9-24(30)3)22-34-33(37-32)35-25-12-14-26(15-13-25)39-18-16-38(17-19-39)20-21-40/h5-15,22,40H,4,16-21H2,1-3H3,(H,36,41)(H,34,35,37)
InChIKeyQFKVGNGFBPPYQL-UHFFFAOYSA-N
XLogP5.39
TPSA112.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide (CID 25113175) is N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide is CCOc1ccccc1Oc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
The InChIKey is QFKVGNGFBPPYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-4-42-28-10-5-6-11-29(28)43-32-27(31(41)36-30-23(2)8-7-9-24(30)3)22-34-33(37-32)35-25-12-14-26(15-13-25)39-18-16-38(17-19-39)20-21-40/h5-15,22,40H,4,16-21H2,1-3H3,(H,36,41)(H,34,35,37).
What are the key properties of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 25113175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).