(Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide

C16H16F3N5O — CID 145198594

IUPAC(Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1cc(C)nc(C(O)c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C16H16F3N5O/c1-7(20)5-11(21)23-12-6-8(2)22-16(24-12)15(25)9-3-4-10(17)14(19)13(9)18/h3-6,15,25H,20H2,1-2H3,(H2,21,22,23,24)/b7-5-
InChIKeyMSHXCCTZYNVBGN-ALCCZGGFSA-N
MW351.33 g/mol
LogP2.14
Rot. Bonds4

About (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide

(Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide (PubChem CID 145198594) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide
PubChem CID145198594
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name(Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1cc(C)nc(C(O)c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C16H16F3N5O/c1-7(20)5-11(21)23-12-6-8(2)22-16(24-12)15(25)9-3-4-10(17)14(19)13(9)18/h3-6,15,25H,20H2,1-2H3,(H2,21,22,23,24)/b7-5-
InChIKeyMSHXCCTZYNVBGN-ALCCZGGFSA-N
XLogP2.14
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide (CID 145198594) is (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide is C/C(N)=C/C(N)=N/c1cc(C)nc(C(O)c2ccc(F)c(F)c2F)n1.
What is the InChIKey of (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide?
The InChIKey is MSHXCCTZYNVBGN-ALCCZGGFSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-7(20)5-11(21)23-12-6-8(2)22-16(24-12)15(25)9-3-4-10(17)14(19)13(9)18/h3-6,15,25H,20H2,1-2H3,(H2,21,22,23,24)/b7-5-.
What are the key properties of (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide?
(Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide has a molecular weight of 351.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[2-[hydroxy-(2,3,4-trifluorophenyl)methyl]-6-methylpyrimidin-4-yl]but-2-enimidamide is sourced from PubChem (CID 145198594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).