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

C31H33F2N5O4 — CID 91555994

IUPAC[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
SMILESCc1cccc(C)c1N(C(=O)Oc1ccnc(Nc2ccc(OCCCN(C)C)cc2)n1)c1ccccc1OC(F)F
InChIInChI=1S/C31H33F2N5O4/c1-21-9-7-10-22(2)28(21)38(25-11-5-6-12-26(25)41-29(32)33)31(39)42-27-17-18-34-30(36-27)35-23-13-15-24(16-14-23)40-20-8-19-37(3)4/h5-7,9-18,29H,8,19-20H2,1-4H3,(H,34,35,36)
InChIKeyPMMSVUVXGIIXER-UHFFFAOYSA-N
MW577.63 g/mol
LogP7.11
Rot. Bonds12

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

[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate (PubChem CID 91555994) has the molecular formula C31H33F2N5O4 and a molecular weight of 577.63 g/mol. Its IUPAC name is [2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
PubChem CID91555994
Molecular FormulaC31H33F2N5O4
Molecular Weight577.63 g/mol
Exact Mass577.25
IUPAC Name[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
SMILESCc1cccc(C)c1N(C(=O)Oc1ccnc(Nc2ccc(OCCCN(C)C)cc2)n1)c1ccccc1OC(F)F
InChIInChI=1S/C31H33F2N5O4/c1-21-9-7-10-22(2)28(21)38(25-11-5-6-12-26(25)41-29(32)33)31(39)42-27-17-18-34-30(36-27)35-23-13-15-24(16-14-23)40-20-8-19-37(3)4/h5-7,9-18,29H,8,19-20H2,1-4H3,(H,34,35,36)
InChIKeyPMMSVUVXGIIXER-UHFFFAOYSA-N
XLogP7.11
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
CID 90889160
[2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
CID 90713494
(2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11398973
[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
CID 91075162
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]carbamate
CID 69204790
naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11786799
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
CID 69203486
[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
CID 91478193
naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
CID 11354034
(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69062433
(2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 90931368
[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate
CID 91037579

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate?
The IUPAC name of [2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate (CID 91555994) is [2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate.
What is the SMILES notation for [2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate?
The canonical SMILES for [2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate is Cc1cccc(C)c1N(C(=O)Oc1ccnc(Nc2ccc(OCCCN(C)C)cc2)n1)c1ccccc1OC(F)F.
What is the InChIKey of [2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate?
The InChIKey is PMMSVUVXGIIXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O4/c1-21-9-7-10-22(2)28(21)38(25-11-5-6-12-26(25)41-29(32)33)31(39)42-27-17-18-34-30(36-27)35-23-13-15-24(16-14-23)40-20-8-19-37(3)4/h5-7,9-18,29H,8,19-20H2,1-4H3,(H,34,35,36).
What are the key properties of [2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate?
[2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 577.63 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(dimethylamino)propoxy]anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 91555994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).