2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one

C20H30ClN5O2 — CID 118572548

IUPAC2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C20H30ClN5O2/c1-14(22)18-23-16-7-5-6-15(21)17(16)19(27)26(18)25-10-8-24(9-11-25)12-13-28-20(2,3)4/h5-7,14H,8-13,22H2,1-4H3/t14-/m0/s1
InChIKeyULSMDYDTBRGNCX-AWEZNQCLSA-N
MW407.95 g/mol
LogP2.14
Rot. Bonds5

About 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one

2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 118572548) has the molecular formula C20H30ClN5O2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one
PubChem CID118572548
Molecular FormulaC20H30ClN5O2
Molecular Weight407.95 g/mol
Exact Mass407.21
IUPAC Name2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C20H30ClN5O2/c1-14(22)18-23-16-7-5-6-15(21)17(16)19(27)26(18)25-10-8-24(9-11-25)12-13-28-20(2,3)4/h5-7,14H,8-13,22H2,1-4H3/t14-/m0/s1
InChIKeyULSMDYDTBRGNCX-AWEZNQCLSA-N
XLogP2.14
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-[1-[5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572303
tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572146
2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one
CID 118572384
2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one
CID 174822041
2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one
CID 118574153
2-(1-aminoethyl)-5-chloro-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 118573634
3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
2-(1-aminoethyl)-5-chloro-3-(2-ethoxyethyl)quinazolin-4-one
CID 118573947
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036
5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one
CID 155183311
2-(1-aminoethyl)-5-chloro-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 155000155
2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one
CID 118572366

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one (CID 118572548) is 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one is C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(CCOC(C)(C)C)CC1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one?
The InChIKey is ULSMDYDTBRGNCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30ClN5O2/c1-14(22)18-23-16-7-5-6-15(21)17(16)19(27)26(18)25-10-8-24(9-11-25)12-13-28-20(2,3)4/h5-7,14H,8-13,22H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one?
2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 407.95 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 118572548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).