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

C26H22F3N5O3 — CID 118050487

IUPACN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2ccccc2OC(F)(F)F)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C26H22F3N5O3/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)20-5-3-4-6-21(20)37-26(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H,31,32,33)
InChIKeyKVSAUWYVKRASEF-UHFFFAOYSA-N
MW509.49 g/mol
LogP6.03
Rot. Bonds6

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

N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118050487) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118050487
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2ccccc2OC(F)(F)F)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C26H22F3N5O3/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)20-5-3-4-6-21(20)37-26(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H,31,32,33)
InChIKeyKVSAUWYVKRASEF-UHFFFAOYSA-N
XLogP6.03
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118050487) is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(c2ccccc2OC(F)(F)F)CCO3)ccc1-c1ccnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is KVSAUWYVKRASEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/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)20-5-3-4-6-21(20)37-26(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-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 509.49 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118050487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).