2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride

C18H27ClN4O — CID 137133495

IUPAC2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride
SMILESCC(C)N(Cc1nc2ccccc2c(=O)[nH]1)CC1(C)CCNC1.Cl
InChIInChI=1S/C18H26N4O.ClH/c1-13(2)22(12-18(3)8-9-19-11-18)10-16-20-15-7-5-4-6-14(15)17(23)21-16;/h4-7,13,19H,8-12H2,1-3H3,(H,20,21,23);1H
InChIKeyXCPRJEDMDCHYAN-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.55
Rot. Bonds5

About 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride

2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride (PubChem CID 137133495) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride
PubChem CID137133495
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride
SMILESCC(C)N(Cc1nc2ccccc2c(=O)[nH]1)CC1(C)CCNC1.Cl
InChIInChI=1S/C18H26N4O.ClH/c1-13(2)22(12-18(3)8-9-19-11-18)10-16-20-15-7-5-4-6-14(15)17(23)21-16;/h4-7,13,19H,8-12H2,1-3H3,(H,20,21,23);1H
InChIKeyXCPRJEDMDCHYAN-UHFFFAOYSA-N
XLogP2.55
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride with MolForge

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Related Compounds

N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 135962185
(1S)-2,2-dichloro-1-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 136712327
2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
CID 138027653
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylhexanamide
CID 135962216
2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
CID 136902475
N-[(3-methylpyrrolidin-3-yl)methyl]-N-(thiophen-2-ylmethyl)propan-2-amine
CID 63142751
2-[[2-aminoethyl(butan-2-yl)amino]methyl]-3H-quinazolin-4-one
CID 137062638
N-[(3-chlorophenyl)methyl]-N-[(3-methylpyrrolidin-3-yl)methyl]propan-2-amine;hydrochloride
CID 120898515
3-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172658989
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135799564
4-tert-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 135962244

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride (CID 137133495) is 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride is CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)CC1(C)CCNC1.Cl.
What is the InChIKey of 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride?
The InChIKey is XCPRJEDMDCHYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.ClH/c1-13(2)22(12-18(3)8-9-19-11-18)10-16-20-15-7-5-4-6-14(15)17(23)21-16;/h4-7,13,19H,8-12H2,1-3H3,(H,20,21,23);1H.
What are the key properties of 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride?
2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride has a molecular weight of 350.89 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 137133495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).