2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine

C12H18ClN3O — CID 97163935

IUPAC2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine
SMILESClc1nccc(COCC[C@@H]2CCCNC2)n1
InChIInChI=1S/C12H18ClN3O/c13-12-15-6-3-11(16-12)9-17-7-4-10-2-1-5-14-8-10/h3,6,10,14H,1-2,4-5,7-9H2/t10-/m0/s1
InChIKeyQQERYQMLENVUQV-JTQLQIEISA-N
MW255.75 g/mol
LogP2.04
Rot. Bonds5

About 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine

2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine (PubChem CID 97163935) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine
PubChem CID97163935
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine
SMILESClc1nccc(COCC[C@@H]2CCCNC2)n1
InChIInChI=1S/C12H18ClN3O/c13-12-15-6-3-11(16-12)9-17-7-4-10-2-1-5-14-8-10/h3,6,10,14H,1-2,4-5,7-9H2/t10-/m0/s1
InChIKeyQQERYQMLENVUQV-JTQLQIEISA-N
XLogP2.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-[(2R)-piperidin-2-yl]ethoxymethyl]pyrimidine
CID 97163934
2-(2-piperidin-3-ylethoxymethyl)pyrazine
CID 71636598
2,4-dichloro-5-[3-[(3R)-piperidin-3-yl]propoxymethyl]pyrimidine
CID 97163874
2-bromo-4-[2-[(3R)-piperidin-3-yl]ethoxymethyl]pyridine
CID 97178263
(3R)-N-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-amine;hydrochloride
CID 71640488
3-chloro-6-[3-[(3S)-piperidin-3-yl]propoxymethyl]pyridazine
CID 97164075
8-(2-piperidin-3-ylethoxymethyl)quinoline
CID 62356483
(3S)-3-[2-[(4-methylphenyl)methoxy]ethyl]piperidine
CID 86320853
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
(3S)-3-[2-[(2,4-dichlorophenyl)methoxy]ethyl]piperidine
CID 86320757
(3S)-3-[2-[(4-iodophenyl)methoxy]ethyl]piperidine
CID 86321735
tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
CID 71631096

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine?
The IUPAC name of 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine (CID 97163935) is 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine?
The canonical SMILES for 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine is Clc1nccc(COCC[C@@H]2CCCNC2)n1.
What is the InChIKey of 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine?
The InChIKey is QQERYQMLENVUQV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18ClN3O/c13-12-15-6-3-11(16-12)9-17-7-4-10-2-1-5-14-8-10/h3,6,10,14H,1-2,4-5,7-9H2/t10-/m0/s1.
What are the key properties of 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine?
2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine has a molecular weight of 255.75 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine is sourced from PubChem (CID 97163935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).