1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine

C26H34ClN7O — CID 67417975

IUPAC1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine
SMILESCCCCNc1cc(-n2c(Nc3cc(OC)ccc3Cl)nc3ccccc32)ncn1.CCNCC
InChIInChI=1S/C22H23ClN6O.C4H11N/c1-3-4-11-24-20-13-21(26-14-25-20)29-19-8-6-5-7-17(19)27-22(29)28-18-12-15(30-2)9-10-16(18)23;1-3-5-4-2/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,28)(H,24,25,26);5H,3-4H2,1-2H3
InChIKeyXOHRIYSUYCLDFP-UHFFFAOYSA-N
MW496.06 g/mol
LogP6.05
Rot. Bonds10

About 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine

1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine (PubChem CID 67417975) has the molecular formula C26H34ClN7O and a molecular weight of 496.06 g/mol. Its IUPAC name is 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine.

Molecular Properties

Compound Name1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine
PubChem CID67417975
Molecular FormulaC26H34ClN7O
Molecular Weight496.06 g/mol
Exact Mass495.25
IUPAC Name1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine
SMILESCCCCNc1cc(-n2c(Nc3cc(OC)ccc3Cl)nc3ccccc32)ncn1.CCNCC
InChIInChI=1S/C22H23ClN6O.C4H11N/c1-3-4-11-24-20-13-21(26-14-25-20)29-19-8-6-5-7-17(19)27-22(29)28-18-12-15(30-2)9-10-16(18)23;1-3-5-4-2/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,28)(H,24,25,26);5H,3-4H2,1-2H3
InChIKeyXOHRIYSUYCLDFP-UHFFFAOYSA-N
XLogP6.05
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine?
The IUPAC name of 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine (CID 67417975) is 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine.
What is the SMILES notation for 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine?
The canonical SMILES for 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine is CCCCNc1cc(-n2c(Nc3cc(OC)ccc3Cl)nc3ccccc32)ncn1.CCNCC.
What is the InChIKey of 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine?
The InChIKey is XOHRIYSUYCLDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O.C4H11N/c1-3-4-11-24-20-13-21(26-14-25-20)29-19-8-6-5-7-17(19)27-22(29)28-18-12-15(30-2)9-10-16(18)23;1-3-5-4-2/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,28)(H,24,25,26);5H,3-4H2,1-2H3.
What are the key properties of 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine?
1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine has a molecular weight of 496.06 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(butylamino)pyrimidin-4-yl]-N-(2-chloro-5-methoxyphenyl)benzimidazol-2-amine;N-ethylethanamine is sourced from PubChem (CID 67417975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).