1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine

C22H27N5O — CID 123670712

IUPAC1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine
SMILESCNc1ccccc1NCc1nc(N(C)CC2CCOC2)c2ccccc2n1
InChIInChI=1S/C22H27N5O/c1-23-19-9-5-6-10-20(19)24-13-21-25-18-8-4-3-7-17(18)22(26-21)27(2)14-16-11-12-28-15-16/h3-10,16,23-24H,11-15H2,1-2H3
InChIKeyXFCHOYRRMPABAZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.76
Rot. Bonds7

About 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine

1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine (PubChem CID 123670712) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine
PubChem CID123670712
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine
SMILESCNc1ccccc1NCc1nc(N(C)CC2CCOC2)c2ccccc2n1
InChIInChI=1S/C22H27N5O/c1-23-19-9-5-6-10-20(19)24-13-21-25-18-8-4-3-7-17(18)22(26-21)27(2)14-16-11-12-28-15-16/h3-10,16,23-24H,11-15H2,1-2H3
InChIKeyXFCHOYRRMPABAZ-UHFFFAOYSA-N
XLogP3.76
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

4-N-methyl-4-N-(oxan-4-ylmethyl)quinazoline-2,4-diamine
CID 80845799
2-N,4-N-dimethyl-4-N-(oxolan-3-yl)quinazoline-2,4-diamine
CID 82745198
2-N,4-N-dimethyl-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 80796036
3-ethyl-N,2-dimethyl-N-(oxan-4-ylmethyl)quinolin-4-amine
CID 133438764
2-N,4-N-dimethyl-4-N-(oxan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103327884
N-(cyclopropylmethyl)-N-methyl-4-(methylaminomethyl)quinolin-2-amine
CID 62283322
N-methyl-1-[4-(oxolan-3-ylmethoxy)quinolin-2-yl]methanamine
CID 63377053
2-imidazol-1-yl-N-(oxolan-3-ylmethyl)quinazolin-4-amine
CID 139645178
N-methyl-N-(oxan-4-ylmethyl)quinoxalin-2-amine
CID 146043495
2-N,4-N,5-trimethyl-2-N,4-N-bis[[(3S)-oxolan-3-yl]methyl]pyrimidine-2,4-diamine
CID 97044604
2-N,4-N,5-trimethyl-2-N,4-N-bis(oxolan-3-ylmethyl)pyrimidine-2,4-diamine
CID 71922518
2-[methyl(oxolan-3-ylmethyl)amino]pyridine-3-carbonitrile
CID 71862352

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine?
The IUPAC name of 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine (CID 123670712) is 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine is CNc1ccccc1NCc1nc(N(C)CC2CCOC2)c2ccccc2n1.
What is the InChIKey of 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine?
The InChIKey is XFCHOYRRMPABAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-23-19-9-5-6-10-20(19)24-13-21-25-18-8-4-3-7-17(18)22(26-21)27(2)14-16-11-12-28-15-16/h3-10,16,23-24H,11-15H2,1-2H3.
What are the key properties of 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine?
1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine has a molecular weight of 377.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-2-N-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]benzene-1,2-diamine is sourced from PubChem (CID 123670712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).