2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile

C13H9F4N5O — CID 169398772

IUPAC2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C13H9F4N5O/c14-11(15)13(16,17)23-8-4-2-1-3-6(8)9-7(5-18)10(19)22-12(20)21-9/h1-4,11H,(H4,19,20,21,22)
InChIKeyMYUFVIPJUPQNBK-UHFFFAOYSA-N
MW327.24 g/mol
LogP2.42
Rot. Bonds4

About 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169398772) has the molecular formula C13H9F4N5O and a molecular weight of 327.24 g/mol. Its IUPAC name is 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169398772
Molecular FormulaC13H9F4N5O
Molecular Weight327.24 g/mol
Exact Mass327.07
IUPAC Name2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C13H9F4N5O/c14-11(15)13(16,17)23-8-4-2-1-3-6(8)9-7(5-18)10(19)22-12(20)21-9/h1-4,11H,(H4,19,20,21,22)
InChIKeyMYUFVIPJUPQNBK-UHFFFAOYSA-N
XLogP2.42
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
2,4-diamino-6-[2-(cyclopropylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396461
2,4-diamino-6-(2-pyridin-3-yloxyphenyl)pyrimidine-5-carbonitrile
CID 169397318
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169397618
2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396382
2,4-diamino-6-[2-[(3-methylphenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397341
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208
2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397457
2,4-diamino-6-[2-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397669
2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396368
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile (CID 169398772) is 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccccc1OC(F)(F)C(F)F.
What is the InChIKey of 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is MYUFVIPJUPQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N5O/c14-11(15)13(16,17)23-8-4-2-1-3-6(8)9-7(5-18)10(19)22-12(20)21-9/h1-4,11H,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 327.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).