N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide

C30H30F2N4O3 — CID 86302829

IUPACN-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCCN(CC)CCOc1cc(NC(=O)c2nc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)n2)cc(OC)c1
InChIInChI=1S/C30H30F2N4O3/c1-4-36(5-2)14-15-39-26-17-24(16-25(18-26)38-3)33-30(37)29-34-27(20-6-10-22(31)11-7-20)19-28(35-29)21-8-12-23(32)13-9-21/h6-13,16-19H,4-5,14-15H2,1-3H3,(H,33,37)
InChIKeyFVUPRTHUVOIYCB-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.07
Rot. Bonds11

About N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide

N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide (PubChem CID 86302829) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
PubChem CID86302829
Molecular FormulaC30H30F2N4O3
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC NameN-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCCN(CC)CCOc1cc(NC(=O)c2nc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)n2)cc(OC)c1
InChIInChI=1S/C30H30F2N4O3/c1-4-36(5-2)14-15-39-26-17-24(16-25(18-26)38-3)33-30(37)29-34-27(20-6-10-22(31)11-7-20)19-28(35-29)21-8-12-23(32)13-9-21/h6-13,16-19H,4-5,14-15H2,1-3H3,(H,33,37)
InChIKeyFVUPRTHUVOIYCB-UHFFFAOYSA-N
XLogP6.07
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
CID 86302989
N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
CID 86305044
N-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030480
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55547900
N-[2-(diethylamino)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508966
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
3-[2-(diethylamino)ethoxy]-5-methoxyaniline
CID 80748413
N-[5-(diethylamino)pentan-2-yl]-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 4563606
N-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508699
4-[2-(diethylamino)ethoxy]-N-(7-fluoro-4-oxo-3H-phthalazin-1-yl)benzamide
CID 171835384
N-(3,5-dimethoxyphenyl)-5-fluoro-2-methylbenzamide
CID 33219668
N-[2-(dimethylamino)ethyl]-6-[4-(4-fluorophenoxy)phenyl]-4-methoxypyridine-2-carboxamide
CID 11475352

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide (CID 86302829) is N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide is CCN(CC)CCOc1cc(NC(=O)c2nc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)n2)cc(OC)c1.
What is the InChIKey of N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide?
The InChIKey is FVUPRTHUVOIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-4-36(5-2)14-15-39-26-17-24(16-25(18-26)38-3)33-30(37)29-34-27(20-6-10-22(31)11-7-20)19-28(35-29)21-8-12-23(32)13-9-21/h6-13,16-19H,4-5,14-15H2,1-3H3,(H,33,37).
What are the key properties of N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide?
N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 86302829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).