4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine

C24H27N5O — CID 135389233

IUPAC4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCNC1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccccc4)ccc2-3)C1
InChIInChI=1S/C24H27N5O/c1-26-18-11-12-29(14-18)23-21-9-7-17-13-19(30-15-16-5-3-2-4-6-16)8-10-20(17)22(21)27-24(25)28-23/h2-6,8,10,13,18,26H,7,9,11-12,14-15H2,1H3,(H2,25,27,28)
InChIKeyWJRMENBZTYIHIC-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.20
Rot. Bonds5

About 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine

4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 135389233) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID135389233
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCNC1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccccc4)ccc2-3)C1
InChIInChI=1S/C24H27N5O/c1-26-18-11-12-29(14-18)23-21-9-7-17-13-19(30-15-16-5-3-2-4-6-16)8-10-20(17)22(21)27-24(25)28-23/h2-6,8,10,13,18,26H,7,9,11-12,14-15H2,1H3,(H2,25,27,28)
InChIKeyWJRMENBZTYIHIC-UHFFFAOYSA-N
XLogP3.20
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 135389111
6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071320
11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
CID 44513554
2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride
CID 135389520
methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate
CID 135389237
4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid
CID 135389229
8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride
CID 159297375
7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid
CID 160685607
1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 137496083
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid
CID 135389380
7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid;dihydrochloride
CID 160685606
4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride
CID 135389301

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 135389233) is 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine is CNC1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccccc4)ccc2-3)C1.
What is the InChIKey of 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is WJRMENBZTYIHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-26-18-11-12-29(14-18)23-21-9-7-17-13-19(30-15-16-5-3-2-4-6-16)8-10-20(17)22(21)27-24(25)28-23/h2-6,8,10,13,18,26H,7,9,11-12,14-15H2,1H3,(H2,25,27,28).
What are the key properties of 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine?
4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 401.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 135389233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).