[4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone

C26H36N6O — CID 71221684

IUPAC[4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone
SMILESCC1C=c2c(NCCCN(C)C)nc(CN3CCN(C(=O)c4ccccc4)CC3)nc2=CC1
InChIInChI=1S/C26H36N6O/c1-20-10-11-23-22(18-20)25(27-12-7-13-30(2)3)29-24(28-23)19-31-14-16-32(17-15-31)26(33)21-8-5-4-6-9-21/h4-6,8-9,11,18,20H,7,10,12-17,19H2,1-3H3,(H,27,28,29)
InChIKeyRHQJKYVPQZWJNS-UHFFFAOYSA-N
MW448.62 g/mol
LogP1.40
Rot. Bonds8

About [4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone

[4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone (PubChem CID 71221684) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is [4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone
PubChem CID71221684
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name[4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone
SMILESCC1C=c2c(NCCCN(C)C)nc(CN3CCN(C(=O)c4ccccc4)CC3)nc2=CC1
InChIInChI=1S/C26H36N6O/c1-20-10-11-23-22(18-20)25(27-12-7-13-30(2)3)29-24(28-23)19-31-14-16-32(17-15-31)26(33)21-8-5-4-6-9-21/h4-6,8-9,11,18,20H,7,10,12-17,19H2,1-3H3,(H,27,28,29)
InChIKeyRHQJKYVPQZWJNS-UHFFFAOYSA-N
XLogP1.40
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone (CID 71221684) is [4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone is CC1C=c2c(NCCCN(C)C)nc(CN3CCN(C(=O)c4ccccc4)CC3)nc2=CC1.
What is the InChIKey of [4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is RHQJKYVPQZWJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c1-20-10-11-23-22(18-20)25(27-12-7-13-30(2)3)29-24(28-23)19-31-14-16-32(17-15-31)26(33)21-8-5-4-6-9-21/h4-6,8-9,11,18,20H,7,10,12-17,19H2,1-3H3,(H,27,28,29).
What are the key properties of [4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone?
[4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 448.62 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-(dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 71221684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).