N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C26H22F3N5O2 — CID 118056299

IUPACN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2ccccc2C(F)(F)F)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C26H22F3N5O2/c1-16-13-17(9-10-30-16)19-8-7-18(14-22(19)35-2)32-25-31-15-23-24(33-25)34(11-12-36-23)21-6-4-3-5-20(21)26(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H,31,32,33)
InChIKeyUKLMHTJZRNUUPW-UHFFFAOYSA-N
MW493.49 g/mol
LogP6.15
Rot. Bonds5

About N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118056299) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118056299
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2ccccc2C(F)(F)F)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C26H22F3N5O2/c1-16-13-17(9-10-30-16)19-8-7-18(14-22(19)35-2)32-25-31-15-23-24(33-25)34(11-12-36-23)21-6-4-3-5-20(21)26(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H,31,32,33)
InChIKeyUKLMHTJZRNUUPW-UHFFFAOYSA-N
XLogP6.15
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118056299) is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(c2ccccc2C(F)(F)F)CCO3)ccc1-c1ccnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is UKLMHTJZRNUUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-16-13-17(9-10-30-16)19-8-7-18(14-22(19)35-2)32-25-31-15-23-24(33-25)34(11-12-36-23)21-6-4-3-5-20(21)26(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H,31,32,33).
What are the key properties of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 493.49 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118056299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).