2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

C24H32N6O — CID 123660661

IUPAC2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(CC3CC3)C(C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C24H32N6O/c1-16-13-30(10-9-29(16)14-17-3-4-17)22-12-21(27-15-28-22)23(26)19-11-18(5-6-20(19)25)31-24(2)7-8-24/h5-6,11-12,15-17,26H,3-4,7-10,13-14,25H2,1-2H3/b26-23-
InChIKeyCXIHACBYJKBTIW-RWEWTDSWSA-N
MW420.56 g/mol
LogP3.33
Rot. Bonds7

About 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 123660661) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
PubChem CID123660661
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(CC3CC3)C(C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C24H32N6O/c1-16-13-30(10-9-29(16)14-17-3-4-17)22-12-21(27-15-28-22)23(26)19-11-18(5-6-20(19)25)31-24(2)7-8-24/h5-6,11-12,15-17,26H,3-4,7-10,13-14,25H2,1-2H3/b26-23-
InChIKeyCXIHACBYJKBTIW-RWEWTDSWSA-N
XLogP3.33
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.33
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 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (CID 123660661) is 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is [H]/N=C(\c1cc(N2CCN(CC3CC3)C(C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is CXIHACBYJKBTIW-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H32N6O/c1-16-13-30(10-9-29(16)14-17-3-4-17)22-12-21(27-15-28-22)23(26)19-11-18(5-6-20(19)25)31-24(2)7-8-24/h5-6,11-12,15-17,26H,3-4,7-10,13-14,25H2,1-2H3/b26-23-.
What are the key properties of 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 420.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 123660661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).