N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide

C19H26ClN5O2 — CID 135882940

IUPACN-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)CN1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H26ClN5O2/c1-3-13(2)21-18(26)12-25-8-6-24(7-9-25)11-17-22-16-5-4-14(20)10-15(16)19(27)23-17/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,26)(H,22,23,27)/t13-/m0/s1
InChIKeyUXIRBMVWISGMSI-ZDUSSCGKSA-N
MW391.90 g/mol
LogP1.61
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide

N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 135882940) has the molecular formula C19H26ClN5O2 and a molecular weight of 391.90 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide
PubChem CID135882940
Molecular FormulaC19H26ClN5O2
Molecular Weight391.90 g/mol
Exact Mass391.18
IUPAC NameN-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)CN1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H26ClN5O2/c1-3-13(2)21-18(26)12-25-8-6-24(7-9-25)11-17-22-16-5-4-14(20)10-15(16)19(27)23-17/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,26)(H,22,23,27)/t13-/m0/s1
InChIKeyUXIRBMVWISGMSI-ZDUSSCGKSA-N
XLogP1.61
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
N-[(2R)-butan-2-yl]-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258777
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875431
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
N-[(2R)-butan-2-yl]-2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetamide
CID 32665716
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137156467
2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 137092622
6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136817537
6-chloro-2-[[4-(1,3-oxazol-2-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563185
ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
CID 135543495
N-butan-2-yl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 47007098

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide (CID 135882940) is N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide is CC[C@H](C)NC(=O)CN1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is UXIRBMVWISGMSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26ClN5O2/c1-3-13(2)21-18(26)12-25-8-6-24(7-9-25)11-17-22-16-5-4-14(20)10-15(16)19(27)23-17/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,26)(H,22,23,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 391.90 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 135882940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).