4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

C23H30N6O — CID 130414224

IUPAC4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(CCC)C(=C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C23H30N6O/c1-4-9-28-10-11-29(14-16(28)2)21-13-20(26-15-27-21)22(25)18-12-17(5-6-19(18)24)30-23(3)7-8-23/h5-6,12-13,15,25H,2,4,7-11,14,24H2,1,3H3/b25-22-
InChIKeyFMLCZMXAAHMAMS-LVWGJNHUSA-N
MW406.53 g/mol
LogP3.45
Rot. Bonds7

About 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (PubChem CID 130414224) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
PubChem CID130414224
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(CCC)C(=C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C23H30N6O/c1-4-9-28-10-11-29(14-16(28)2)21-13-20(26-15-27-21)22(25)18-12-17(5-6-19(18)24)30-23(3)7-8-23/h5-6,12-13,15,25H,2,4,7-11,14,24H2,1,3H3/b25-22-
InChIKeyFMLCZMXAAHMAMS-LVWGJNHUSA-N
XLogP3.45
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.45
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 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The IUPAC name of 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (CID 130414224) is 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.
What is the SMILES notation for 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The canonical SMILES for 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is [H]/N=C(\c1cc(N2CCN(CCC)C(=C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The InChIKey is FMLCZMXAAHMAMS-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H30N6O/c1-4-9-28-10-11-29(14-16(28)2)21-13-20(26-15-27-21)22(25)18-12-17(5-6-19(18)24)30-23(3)7-8-23/h5-6,12-13,15,25H,2,4,7-11,14,24H2,1,3H3/b25-22-.
What are the key properties of 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline has a molecular weight of 406.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is sourced from PubChem (CID 130414224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).