2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid

C12H17ClN4O3 — CID 136745657

IUPAC2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C12H17ClN4O3/c13-10-11(15-7-16-12(10)20)17-3-1-2-8(6-17)4-14-5-9(18)19/h7-8,14H,1-6H2,(H,18,19)(H,15,16,20)
InChIKeyAVSCLJAEFOYUQN-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.31
Rot. Bonds5

About 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 136745657) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
PubChem CID136745657
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C12H17ClN4O3/c13-10-11(15-7-16-12(10)20)17-3-1-2-8(6-17)4-14-5-9(18)19/h7-8,14H,1-6H2,(H,18,19)(H,15,16,20)
InChIKeyAVSCLJAEFOYUQN-UHFFFAOYSA-N
XLogP0.31
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
CID 136745655
2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
CID 136745656
2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
CID 136745659
2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
CID 136745660
5-chloro-4-[methyl(piperidin-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805330
5-chloro-4-[piperidin-3-ylmethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136805366
4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136972881
5-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136977682
5-chloro-4-[ethyl(piperidin-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136980796
5-chloro-4-[3-(ethylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137007896
5-chloro-4-[3-(propylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137007990
5-chloro-4-[3-[(2-methylpropylamino)methyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 137008016

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid (CID 136745657) is 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is AVSCLJAEFOYUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c13-10-11(15-7-16-12(10)20)17-3-1-2-8(6-17)4-14-5-9(18)19/h7-8,14H,1-6H2,(H,18,19)(H,15,16,20).
What are the key properties of 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 300.75 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 136745657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).