(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

C18H20N4O4 — CID 97190102

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
SMILESO=C(O)[C@H](c1ccc2c(c1)OCO2)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H20N4O4/c23-17(24)16(13-3-4-14-15(11-13)26-12-25-14)21-7-2-8-22(10-9-21)18-19-5-1-6-20-18/h1,3-6,11,16H,2,7-10,12H2,(H,23,24)/t16-/m0/s1
InChIKeyNEWBVQQKUJYLDE-INIZCTEOSA-N
MW356.38 g/mol
LogP1.54
Rot. Bonds4

About (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid (PubChem CID 97190102) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
PubChem CID97190102
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
SMILESO=C(O)[C@H](c1ccc2c(c1)OCO2)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H20N4O4/c23-17(24)16(13-3-4-14-15(11-13)26-12-25-14)21-7-2-8-22(10-9-21)18-19-5-1-6-20-18/h1,3-6,11,16H,2,7-10,12H2,(H,23,24)/t16-/m0/s1
InChIKeyNEWBVQQKUJYLDE-INIZCTEOSA-N
XLogP1.54
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97208791
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
CID 97191408
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid (CID 97190102) is (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid is O=C(O)[C@H](c1ccc2c(c1)OCO2)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is NEWBVQQKUJYLDE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O4/c23-17(24)16(13-3-4-14-15(11-13)26-12-25-14)21-7-2-8-22(10-9-21)18-19-5-1-6-20-18/h1,3-6,11,16H,2,7-10,12H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 356.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 97190102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).