5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide

C20H24F2N4O3 — CID 170346788

IUPAC5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide
SMILESCOCOc1ccc(C)c(-c2nc(C3CCC(F)(F)CC3)nc(C(N)=O)c2N)c1
InChIInChI=1S/C20H24F2N4O3/c1-11-3-4-13(29-10-28-2)9-14(11)16-15(23)17(18(24)27)26-19(25-16)12-5-7-20(21,22)8-6-12/h3-4,9,12H,5-8,10,23H2,1-2H3,(H2,24,27)
InChIKeyTXCLQJGQCQPTAQ-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.41
Rot. Bonds6

About 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide

5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide (PubChem CID 170346788) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide
PubChem CID170346788
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide
SMILESCOCOc1ccc(C)c(-c2nc(C3CCC(F)(F)CC3)nc(C(N)=O)c2N)c1
InChIInChI=1S/C20H24F2N4O3/c1-11-3-4-13(29-10-28-2)9-14(11)16-15(23)17(18(24)27)26-19(25-16)12-5-7-20(21,22)8-6-12/h3-4,9,12H,5-8,10,23H2,1-2H3,(H2,24,27)
InChIKeyTXCLQJGQCQPTAQ-UHFFFAOYSA-N
XLogP3.41
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-Amino-2-(4,4-difluorocyclohexyl)-6-(5-hydroxy-2-methylphenyl)pyrimidine-4-carboxamide
CID 170346746
5-Amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(5-hydroxy-2-methylphenyl)pyrimidine-4-carboxamide
CID 177283549
5-Amino-2-(3,5-difluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrimidine-4-carboxamide
CID 177283560
5-Amino-2-(6-fluoro-2-pyridinyl)-6-(5-hydroxy-2-methylphenyl)pyrimidine-4-carboxamide
CID 177283593
5-Amino-6-(5-hydroxy-2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 177283637
2-Amino-5,6-bis(4-methoxyphenyl)-N,N-dipropyl-4-pyrimidinecarboxamide
CID 364307
Methyl 4-[3-(difluoromethoxy)phenyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 20183379
6-Amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 134333136
2-(2-Fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide
CID 139434398
2-(1-Cyclohexylethenyl)-6-(2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxamide
CID 143339074
3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)pyridine-2-carboxamide
CID 145468529
3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide
CID 145468692

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide (CID 170346788) is 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide is COCOc1ccc(C)c(-c2nc(C3CCC(F)(F)CC3)nc(C(N)=O)c2N)c1.
What is the InChIKey of 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide?
The InChIKey is TXCLQJGQCQPTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-11-3-4-13(29-10-28-2)9-14(11)16-15(23)17(18(24)27)26-19(25-16)12-5-7-20(21,22)8-6-12/h3-4,9,12H,5-8,10,23H2,1-2H3,(H2,24,27).
What are the key properties of 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide?
5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4,4-difluorocyclohexyl)-6-[5-(methoxymethoxy)-2-methylphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 170346788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).