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

C30H30F2N4O3 — CID 86305044

IUPACN-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCCN(CC)CCOc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C30H30F2N4O3/c1-4-36(5-2)16-17-39-24-14-15-28(38-3)27(18-24)35-30(37)29-33-25(20-6-10-22(31)11-7-20)19-26(34-29)21-8-12-23(32)13-9-21/h6-15,18-19H,4-5,16-17H2,1-3H3,(H,35,37)
InChIKeyQFCVRQOWHLDCRX-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.07
Rot. Bonds11

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

N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide (PubChem CID 86305044) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
PubChem CID86305044
Molecular FormulaC30H30F2N4O3
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC NameN-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCCN(CC)CCOc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C30H30F2N4O3/c1-4-36(5-2)16-17-39-24-14-15-28(38-3)27(18-24)35-30(37)29-33-25(20-6-10-22(31)11-7-20)19-26(34-29)21-8-12-23(32)13-9-21/h6-15,18-19H,4-5,16-17H2,1-3H3,(H,35,37)
InChIKeyQFCVRQOWHLDCRX-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-[3-[2-(diethylamino)ethoxy]-5-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
CID 86302829
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
CID 55694053
N-[2-(diethylamino)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508966
5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814824
N-(5-chloro-2-methoxyphenyl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]acetamide
CID 27245125
3-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19514461
2-(diethylamino)-N-(2,5-dimethoxyphenyl)acetamide
CID 11666162
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55547900
4-[2-(diethylamino)ethoxy]-N-(7-fluoro-4-oxo-3H-phthalazin-1-yl)benzamide
CID 171835384
N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 44821674

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide (CID 86305044) is N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide is CCN(CC)CCOc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide?
The InChIKey is QFCVRQOWHLDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-4-36(5-2)16-17-39-24-14-15-28(38-3)27(18-24)35-30(37)29-33-25(20-6-10-22(31)11-7-20)19-26(34-29)21-8-12-23(32)13-9-21/h6-15,18-19H,4-5,16-17H2,1-3H3,(H,35,37).
What are the key properties of N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide?
N-[5-[2-(diethylamino)ethoxy]-2-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-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 86305044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).