ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate

C17H23N3O4 — CID 94104609

IUPACethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](CC(C)C)Cn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H23N3O4/c1-4-24-17(23)18-12(9-11(2)3)10-20-15(21)13-7-5-6-8-14(13)19-16(20)22/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,23)(H,19,22)/t12-/m0/s1
InChIKeyVRETXCMXRASABX-LBPRGKRZSA-N
MW333.39 g/mol
LogP1.85
Rot. Bonds6

About ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate

ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate (PubChem CID 94104609) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate
PubChem CID94104609
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nameethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](CC(C)C)Cn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H23N3O4/c1-4-24-17(23)18-12(9-11(2)3)10-20-15(21)13-7-5-6-8-14(13)19-16(20)22/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,23)(H,19,22)/t12-/m0/s1
InChIKeyVRETXCMXRASABX-LBPRGKRZSA-N
XLogP1.85
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 119587740
N-(1-amino-4-methylpentan-2-yl)-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide;hydrochloride
CID 119587739
ethyl N-[1-[(3-chloro-1H-indole-2-carbonyl)amino]-4-methylpentan-2-yl]carbamate
CID 55934184
methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate
CID 171138518
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3-methylbutyl)acetamide
CID 4064970
3-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]butanoic acid
CID 119221288
2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl 2,2-dimethylbutanoate
CID 59779886
N-[3-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]-4-methylphenyl]propanamide
CID 55725404
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
CID 6851381
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 162909342
3-(2,2,3-trimethylbutyl)-1H-quinazoline-2,4-dione
CID 69471578
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate (CID 94104609) is ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate is CCOC(=O)N[C@@H](CC(C)C)Cn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate?
The InChIKey is VRETXCMXRASABX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-4-24-17(23)18-12(9-11(2)3)10-20-15(21)13-7-5-6-8-14(13)19-16(20)22/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,23)(H,19,22)/t12-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate?
ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate has a molecular weight of 333.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 94104609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).