2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid

C14H20N4O2 — CID 95557826

IUPAC2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)C[C@H]1CNCCN(c2ncnc3c2CCC3)C1
InChIInChI=1S/C14H20N4O2/c19-13(20)6-10-7-15-4-5-18(8-10)14-11-2-1-3-12(11)16-9-17-14/h9-10,15H,1-8H2,(H,19,20)/t10-/m0/s1
InChIKeySKZIEGLGNZDDIX-JTQLQIEISA-N
MW276.34 g/mol
LogP0.47
Rot. Bonds3

About 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid

2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid (PubChem CID 95557826) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
PubChem CID95557826
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)C[C@H]1CNCCN(c2ncnc3c2CCC3)C1
InChIInChI=1S/C14H20N4O2/c19-13(20)6-10-7-15-4-5-18(8-10)14-11-2-1-3-12(11)16-9-17-14/h9-10,15H,1-8H2,(H,19,20)/t10-/m0/s1
InChIKeySKZIEGLGNZDDIX-JTQLQIEISA-N
XLogP0.47
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid with MolForge

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Related Compounds

2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
CID 56873508
4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;dihydrochloride
CID 154583498
[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 62831697
4-[4-(azetidin-3-yl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 66203164
4-(3-bromopyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 80669009
methyl 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)morpholin-2-yl]acetate
CID 79771135
2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658060
4-(4-chloropiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 63388917
(3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72914058
2-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171992968
4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 80669482
2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid
CID 95557731

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid (CID 95557826) is 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid is O=C(O)C[C@H]1CNCCN(c2ncnc3c2CCC3)C1.
What is the InChIKey of 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid?
The InChIKey is SKZIEGLGNZDDIX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O2/c19-13(20)6-10-7-15-4-5-18(8-10)14-11-2-1-3-12(11)16-9-17-14/h9-10,15H,1-8H2,(H,19,20)/t10-/m0/s1.
What are the key properties of 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid?
2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid is sourced from PubChem (CID 95557826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).