2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine

C21H25N5O — CID 2972545

IUPAC2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
SMILESCN(C)c1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIInChI=1S/C21H25N5O/c1-26(2)16-11-9-15(10-12-16)23-21-24-19-8-4-3-7-18(19)20(25-21)22-14-17-6-5-13-27-17/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H2,22,23,24,25)
InChIKeyDNLCPTCPWCXDCH-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.03
Rot. Bonds6

About 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine

2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine (PubChem CID 2972545) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
PubChem CID2972545
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
SMILESCN(C)c1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIInChI=1S/C21H25N5O/c1-26(2)16-11-9-15(10-12-16)23-21-24-19-8-4-3-7-18(19)20(25-21)22-14-17-6-5-13-27-17/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H2,22,23,24,25)
InChIKeyDNLCPTCPWCXDCH-UHFFFAOYSA-N
XLogP4.03
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine (CID 2972545) is 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine is CN(C)c1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1.
What is the InChIKey of 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is DNLCPTCPWCXDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-26(2)16-11-9-15(10-12-16)23-21-24-19-8-4-3-7-18(19)20(25-21)22-14-17-6-5-13-27-17/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine?
2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 363.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(dimethylamino)phenyl]-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 2972545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).