5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline

C20H24FN7O — CID 123445599

IUPAC5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C\C(/C=N/C)c1cc(/C(=N/[H])c2cc(N3CCOC(C)C3)ncn2)c(N)cc1F
InChIInChI=1S/C20H24FN7O/c1-12-10-28(3-4-29-12)19-7-18(26-11-27-19)20(24)15-5-14(13(8-22)9-25-2)16(21)6-17(15)23/h5-9,11-13,22,24H,3-4,10,23H2,1-2H3/b22-8-,24-20-,25-9+
InChIKeyVSUZCGVAOXSOQZ-ZTQVPPSRSA-N
MW397.46 g/mol
LogP2.27
Rot. Bonds6

About 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline

5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline (PubChem CID 123445599) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline
PubChem CID123445599
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C\C(/C=N/C)c1cc(/C(=N/[H])c2cc(N3CCOC(C)C3)ncn2)c(N)cc1F
InChIInChI=1S/C20H24FN7O/c1-12-10-28(3-4-29-12)19-7-18(26-11-27-19)20(24)15-5-14(13(8-22)9-25-2)16(21)6-17(15)23/h5-9,11-13,22,24H,3-4,10,23H2,1-2H3/b22-8-,24-20-,25-9+
InChIKeyVSUZCGVAOXSOQZ-ZTQVPPSRSA-N
XLogP2.27
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline?
The IUPAC name of 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline (CID 123445599) is 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline.
What is the SMILES notation for 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline?
The canonical SMILES for 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline is [H]/N=C\C(/C=N/C)c1cc(/C(=N/[H])c2cc(N3CCOC(C)C3)ncn2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline?
The InChIKey is VSUZCGVAOXSOQZ-ZTQVPPSRSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-12-10-28(3-4-29-12)19-7-18(26-11-27-19)20(24)15-5-14(13(8-22)9-25-2)16(21)6-17(15)23/h5-9,11-13,22,24H,3-4,10,23H2,1-2H3/b22-8-,24-20-,25-9+.
What are the key properties of 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline?
5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline has a molecular weight of 397.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline is sourced from PubChem (CID 123445599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).