2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

C21H30N6O — CID 130414126

IUPAC2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\C1=CC(N2CCN(CC)CC2)N=CN1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H30N6O/c1-3-26-8-10-27(11-9-26)19-13-18(24-14-25-19)20(23)16-12-15(4-5-17(16)22)28-21(2)6-7-21/h4-5,12-14,19,23H,3,6-11,22H2,1-2H3,(H,24,25)/b23-20-
InChIKeyDRZZLKXIGZNLCA-ATJXCDBQSA-N
MW382.51 g/mol
LogP2.05
Rot. Bonds6

About 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 130414126) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
PubChem CID130414126
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\C1=CC(N2CCN(CC)CC2)N=CN1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H30N6O/c1-3-26-8-10-27(11-9-26)19-13-18(24-14-25-19)20(23)16-12-15(4-5-17(16)22)28-21(2)6-7-21/h4-5,12-14,19,23H,3,6-11,22H2,1-2H3,(H,24,25)/b23-20-
InChIKeyDRZZLKXIGZNLCA-ATJXCDBQSA-N
XLogP2.05
TPSA89.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.05
H-Bond Donors ≤ 53
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 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (CID 130414126) is 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is [H]/N=C(\C1=CC(N2CCN(CC)CC2)N=CN1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is DRZZLKXIGZNLCA-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H30N6O/c1-3-26-8-10-27(11-9-26)19-13-18(24-14-25-19)20(23)16-12-15(4-5-17(16)22)28-21(2)6-7-21/h4-5,12-14,19,23H,3,6-11,22H2,1-2H3,(H,24,25)/b23-20-.
What are the key properties of 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 382.51 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 130414126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).