N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide

C22H27FN6O2 — CID 164552889

IUPACN-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
SMILESCOCC(c1ccc(F)cc1)N(C)C(=O)c1nc(C)c(C)c(NCCc2cn[nH]c2)n1
InChIInChI=1S/C22H27FN6O2/c1-14-15(2)27-21(28-20(14)24-10-9-16-11-25-26-12-16)22(30)29(3)19(13-31-4)17-5-7-18(23)8-6-17/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,25,26)(H,24,27,28)
InChIKeySZDXJVWOAFNYMP-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.07
Rot. Bonds9

About N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide

N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide (PubChem CID 164552889) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
PubChem CID164552889
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC NameN-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
SMILESCOCC(c1ccc(F)cc1)N(C)C(=O)c1nc(C)c(C)c(NCCc2cn[nH]c2)n1
InChIInChI=1S/C22H27FN6O2/c1-14-15(2)27-21(28-20(14)24-10-9-16-11-25-26-12-16)22(30)29(3)19(13-31-4)17-5-7-18(23)8-6-17/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,25,26)(H,24,27,28)
InChIKeySZDXJVWOAFNYMP-UHFFFAOYSA-N
XLogP3.07
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(3-methoxy-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552937
N-[2-(3-fluoro-4-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552921
N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164553039
4,5-dimethyl-N-[1-(6-methyl-2-pyridinyl)ethyl]-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552930
N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552975
[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
CID 164552880
(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone
CID 164552944
5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164553022
N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 126809556
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 45001828
1-(4-fluorophenyl)-N-[(2S)-1-methoxypropan-2-yl]-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 94031179
1-[5-(dimethylamino)-2-methylphenyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea
CID 118776484

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide (CID 164552889) is N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide is COCC(c1ccc(F)cc1)N(C)C(=O)c1nc(C)c(C)c(NCCc2cn[nH]c2)n1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The InChIKey is SZDXJVWOAFNYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-14-15(2)27-21(28-20(14)24-10-9-16-11-25-26-12-16)22(30)29(3)19(13-31-4)17-5-7-18(23)8-6-17/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,25,26)(H,24,27,28).
What are the key properties of N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide is sourced from PubChem (CID 164552889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).