2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial

C24H27N5O2 — CID 87685599

IUPAC2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial
SMILESNc1nc(NC2CCCCC2)c2cc(-c3ccccc3NC(C=O)CC=O)ccc2n1
InChIInChI=1S/C24H27N5O2/c25-24-28-22-11-10-16(14-20(22)23(29-24)27-17-6-2-1-3-7-17)19-8-4-5-9-21(19)26-18(15-31)12-13-30/h4-5,8-11,13-15,17-18,26H,1-3,6-7,12H2,(H3,25,27,28,29)
InChIKeyVNVJEJRNDMNZLC-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.19
Rot. Bonds8

About 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial

2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial (PubChem CID 87685599) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial.

Molecular Properties

Compound Name2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial
PubChem CID87685599
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial
SMILESNc1nc(NC2CCCCC2)c2cc(-c3ccccc3NC(C=O)CC=O)ccc2n1
InChIInChI=1S/C24H27N5O2/c25-24-28-22-11-10-16(14-20(22)23(29-24)27-17-6-2-1-3-7-17)19-8-4-5-9-21(19)26-18(15-31)12-13-30/h4-5,8-11,13-15,17-18,26H,1-3,6-7,12H2,(H3,25,27,28,29)
InChIKeyVNVJEJRNDMNZLC-UHFFFAOYSA-N
XLogP4.19
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial?
The IUPAC name of 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial (CID 87685599) is 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial.
What is the SMILES notation for 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial?
The canonical SMILES for 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial is Nc1nc(NC2CCCCC2)c2cc(-c3ccccc3NC(C=O)CC=O)ccc2n1.
What is the InChIKey of 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial?
The InChIKey is VNVJEJRNDMNZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c25-24-28-22-11-10-16(14-20(22)23(29-24)27-17-6-2-1-3-7-17)19-8-4-5-9-21(19)26-18(15-31)12-13-30/h4-5,8-11,13-15,17-18,26H,1-3,6-7,12H2,(H3,25,27,28,29).
What are the key properties of 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial?
2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial has a molecular weight of 417.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]anilino]butanedial is sourced from PubChem (CID 87685599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).