4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine

C22H29N5 — CID 166629957

IUPAC4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3)cc12
InChIInChI=1S/C22H29N5/c1-4-5-12-24-21-19-14-18(10-11-20(19)25-22(23)26-21)13-16-6-8-17(9-7-16)15-27(2)3/h6-11,14H,4-5,12-13,15H2,1-3H3,(H3,23,24,25,26)
InChIKeyKPJMNBPYRKCIGK-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.08
Rot. Bonds8

About 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine

4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine (PubChem CID 166629957) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine
PubChem CID166629957
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC Name4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3)cc12
InChIInChI=1S/C22H29N5/c1-4-5-12-24-21-19-14-18(10-11-20(19)25-22(23)26-21)13-16-6-8-17(9-7-16)15-27(2)3/h6-11,14H,4-5,12-13,15H2,1-3H3,(H3,23,24,25,26)
InChIKeyKPJMNBPYRKCIGK-UHFFFAOYSA-N
XLogP4.08
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine (CID 166629957) is 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine is CCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3)cc12.
What is the InChIKey of 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine?
The InChIKey is KPJMNBPYRKCIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-4-5-12-24-21-19-14-18(10-11-20(19)25-22(23)26-21)13-16-6-8-17(9-7-16)15-27(2)3/h6-11,14H,4-5,12-13,15H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine?
4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine has a molecular weight of 363.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 166629957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).