2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid

C12H17IN4O2 — CID 106814374

IUPAC2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2ncc(I)cn2)C1
InChIInChI=1S/C12H17IN4O2/c13-10-5-15-12(16-6-10)17-3-1-2-9(8-17)4-14-7-11(18)19/h5-6,9,14H,1-4,7-8H2,(H,18,19)
InChIKeyQYCDPYQVVZEFBO-UHFFFAOYSA-N
MW376.20 g/mol
LogP0.97
Rot. Bonds5

About 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 106814374) has the molecular formula C12H17IN4O2 and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid
PubChem CID106814374
Molecular FormulaC12H17IN4O2
Molecular Weight376.20 g/mol
Exact Mass376.04
IUPAC Name2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2ncc(I)cn2)C1
InChIInChI=1S/C12H17IN4O2/c13-10-5-15-12(16-6-10)17-3-1-2-9(8-17)4-14-7-11(18)19/h5-6,9,14H,1-4,7-8H2,(H,18,19)
InChIKeyQYCDPYQVVZEFBO-UHFFFAOYSA-N
XLogP0.97
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methyl]-2-methylpropan-2-amine
CID 116649438
2-[[1-(1,2,4-thiadiazol-5-yl)piperidin-3-yl]methylamino]acetic acid
CID 106814368
2-[[1-(3-chloro-4-pyridinyl)piperidin-3-yl]methylamino]acetic acid
CID 106814280
2-[[1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]methylamino]acetic acid
CID 106814312
3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891
1-[1-(5-iodopyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 116648585
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
2-[[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
CID 106814254
2-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]methylamino]acetic acid
CID 106814327
2-[[1-(2-hydroxycycloheptyl)piperidin-3-yl]methylamino]acetic acid
CID 106813876
2-[[1-(6-ethoxy-2-pyridinyl)piperidin-3-yl]methylamino]acetic acid
CID 106814350
2-[[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]methylamino]acetic acid
CID 107061429

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid (CID 106814374) is 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(c2ncc(I)cn2)C1.
What is the InChIKey of 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is QYCDPYQVVZEFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O2/c13-10-5-15-12(16-6-10)17-3-1-2-9(8-17)4-14-7-11(18)19/h5-6,9,14H,1-4,7-8H2,(H,18,19).
What are the key properties of 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 376.20 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106814374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).