4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine

C34H29F4N9O — CID 87371169

IUPAC4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine
SMILESCc1cc(-c2ccnc(Nc3ccccc3)n2)ccn1.NCc1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1
InChIInChI=1S/C18H15F4N5O.C16H14N4/c19-16(20)18(21,22)28-14-3-1-2-12(9-14)26-17-25-7-5-15(27-17)11-4-6-24-13(8-11)10-23;1-12-11-13(7-9-17-12)15-8-10-18-16(20-15)19-14-5-3-2-4-6-14/h1-9,16H,10,23H2,(H,25,26,27);2-11H,1H3,(H,18,19,20)
InChIKeyGASPOVNQCJCVKQ-UHFFFAOYSA-N
MW655.66 g/mol
LogP7.57
Rot. Bonds10

About 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine

4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine (PubChem CID 87371169) has the molecular formula C34H29F4N9O and a molecular weight of 655.66 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine
PubChem CID87371169
Molecular FormulaC34H29F4N9O
Molecular Weight655.66 g/mol
Exact Mass655.24
IUPAC Name4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine
SMILESCc1cc(-c2ccnc(Nc3ccccc3)n2)ccn1.NCc1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1
InChIInChI=1S/C18H15F4N5O.C16H14N4/c19-16(20)18(21,22)28-14-3-1-2-12(9-14)26-17-25-7-5-15(27-17)11-4-6-24-13(8-11)10-23;1-12-11-13(7-9-17-12)15-8-10-18-16(20-15)19-14-5-3-2-4-6-14/h1-9,16H,10,23H2,(H,25,26,27);2-11H,1H3,(H,18,19,20)
InChIKeyGASPOVNQCJCVKQ-UHFFFAOYSA-N
XLogP7.57
TPSA136.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.66
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine (CID 87371169) is 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine is Cc1cc(-c2ccnc(Nc3ccccc3)n2)ccn1.NCc1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1.
What is the InChIKey of 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine?
The InChIKey is GASPOVNQCJCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O.C16H14N4/c19-16(20)18(21,22)28-14-3-1-2-12(9-14)26-17-25-7-5-15(27-17)11-4-6-24-13(8-11)10-23;1-12-11-13(7-9-17-12)15-8-10-18-16(20-15)19-14-5-3-2-4-6-14/h1-9,16H,10,23H2,(H,25,26,27);2-11H,1H3,(H,18,19,20).
What are the key properties of 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine?
4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine has a molecular weight of 655.66 g/mol, XLogP of 7.57, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine;4-(2-methyl-4-pyridinyl)-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 87371169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).