5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

C22H29FN6O — CID 123227288

IUPAC5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(CCC)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C22H29FN6O/c1-3-6-28-7-9-29(10-8-28)20-13-18(26-14-27-20)21(25)15-11-19(16(23)12-17(15)24)30-22(2)4-5-22/h11-14,25H,3-10,24H2,1-2H3/b25-21-
InChIKeyRVZTUMQNRROSGD-DAFNUICNSA-N
MW412.51 g/mol
LogP3.08
Rot. Bonds7

About 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (PubChem CID 123227288) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
PubChem CID123227288
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(CCC)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C22H29FN6O/c1-3-6-28-7-9-29(10-8-28)20-13-18(26-14-27-20)21(25)15-11-19(16(23)12-17(15)24)30-22(2)4-5-22/h11-14,25H,3-10,24H2,1-2H3/b25-21-
InChIKeyRVZTUMQNRROSGD-DAFNUICNSA-N
XLogP3.08
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The IUPAC name of 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (CID 123227288) is 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.
What is the SMILES notation for 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The canonical SMILES for 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is [H]/N=C(\c1cc(N2CCN(CCC)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N.
What is the InChIKey of 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The InChIKey is RVZTUMQNRROSGD-DAFNUICNSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-3-6-28-7-9-29(10-8-28)20-13-18(26-14-27-20)21(25)15-11-19(16(23)12-17(15)24)30-22(2)4-5-22/h11-14,25H,3-10,24H2,1-2H3/b25-21-.
What are the key properties of 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline has a molecular weight of 412.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is sourced from PubChem (CID 123227288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).