N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

C22H23F3N6O4 — CID 177015340

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C17H19N3O4.C5H4F3N3/c21-13-6-7-24-14(15(13)22)10-20-17(23)12-8-18-16(19-9-12)11-4-2-1-3-5-11;6-5(7,8)3-1-10-2-4(9)11-3/h1-5,8-9,13-15,21-22H,6-7,10H2,(H,20,23);1-2H,(H2,9,11)
InChIKeyFJCPCSJRJRRHOJ-UHFFFAOYSA-N
MW492.46 g/mol
LogP1.46
Rot. Bonds4

About N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015340) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015340
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C17H19N3O4.C5H4F3N3/c21-13-6-7-24-14(15(13)22)10-20-17(23)12-8-18-16(19-9-12)11-4-2-1-3-5-11;6-5(7,8)3-1-10-2-4(9)11-3/h1-5,8-9,13-15,21-22H,6-7,10H2,(H,20,23);1-2H,(H2,9,11)
InChIKeyFJCPCSJRJRRHOJ-UHFFFAOYSA-N
XLogP1.46
TPSA156.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(4-hydroxycyclohexyl)amino]-2-methyl-N-[[4-[4-(trifluoromethyl)imidazol-1-yl]phenyl]methyl]pyrimidine-5-carboxamide
CID 117849609
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
CID 137398609
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 137399260
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 142512695
N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 163547872
N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221339
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221955
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 171399935
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(4-methylphenyl)pyridine-3-carboxamide
CID 171400081
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-[4-(methylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 171400142
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
CID 171556622
4-N-[(3,4-dihydroxyoxan-2-yl)methyl]benzene-1,4-dicarboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556691

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (CID 177015340) is N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is FJCPCSJRJRRHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4.C5H4F3N3/c21-13-6-7-24-14(15(13)22)10-20-17(23)12-8-18-16(19-9-12)11-4-2-1-3-5-11;6-5(7,8)3-1-10-2-4(9)11-3/h1-5,8-9,13-15,21-22H,6-7,10H2,(H,20,23);1-2H,(H2,9,11).
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 492.46 g/mol, XLogP of 1.46, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).