N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

C31H34N6O3 — CID 44562721

IUPACN-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESCCOc1ccccc1Oc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H34N6O3/c1-4-39-26-10-5-6-11-27(26)40-30-25(29(38)35-28-21(2)8-7-9-22(28)3)20-33-31(36-30)34-23-12-14-24(15-13-23)37-18-16-32-17-19-37/h5-15,20,32H,4,16-19H2,1-3H3,(H,35,38)(H,33,34,36)
InChIKeyHXBMTVMACYGAGE-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.69
Rot. Bonds9

About N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44562721) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID44562721
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC NameN-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESCCOc1ccccc1Oc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H34N6O3/c1-4-39-26-10-5-6-11-27(26)40-30-25(29(38)35-28-21(2)8-7-9-22(28)3)20-33-31(36-30)34-23-12-14-24(15-13-23)37-18-16-32-17-19-37/h5-15,20,32H,4,16-19H2,1-3H3,(H,35,38)(H,33,34,36)
InChIKeyHXBMTVMACYGAGE-UHFFFAOYSA-N
XLogP5.69
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 11330740
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 69066864
N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide
CID 69063593
2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide
CID 11491007
4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 11319545
2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide
CID 11365763
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide
CID 69064412
N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69064706
4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69062215
4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69064349
N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide
CID 69068599
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (CID 44562721) is N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is CCOc1ccccc1Oc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is HXBMTVMACYGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-4-39-26-10-5-6-11-27(26)40-30-25(29(38)35-28-21(2)8-7-9-22(28)3)20-33-31(36-30)34-23-12-14-24(15-13-23)37-18-16-32-17-19-37/h5-15,20,32H,4,16-19H2,1-3H3,(H,35,38)(H,33,34,36).
What are the key properties of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44562721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).