2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine

C16H20ClN5O — CID 133379177

IUPAC2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCN(c3ccnc(Cl)c3)CC2)n1
InChIInChI=1S/C16H20ClN5O/c1-3-23-15-10-12(2)19-16(20-15)22-8-6-21(7-9-22)13-4-5-18-14(17)11-13/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyOMGOOISPFGYCSK-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.56
Rot. Bonds4

About 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine

2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine (PubChem CID 133379177) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine.

Molecular Properties

Compound Name2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine
PubChem CID133379177
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCN(c3ccnc(Cl)c3)CC2)n1
InChIInChI=1S/C16H20ClN5O/c1-3-23-15-10-12(2)19-16(20-15)22-8-6-21(7-9-22)13-4-5-18-14(17)11-13/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyOMGOOISPFGYCSK-UHFFFAOYSA-N
XLogP2.56
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 112634894
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]-N-methylmethanamine
CID 112634859
1-butan-2-yl-4-(2-chloro-4-pyridinyl)piperazine
CID 102824186
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635557
5-[(1R)-1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 95299010
N-(cyclopropylmethyl)-1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-amine
CID 115973572
4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine
CID 86816156
3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 115973287
4-chloro-2-pyrrolidin-1-ylpyrimidine;4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 161200423
1-(2-chloro-4-pyridinyl)-4-pyridin-4-ylpiperazine
CID 133373099
8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline
CID 86895318

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine?
The IUPAC name of 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine (CID 133379177) is 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine.
What is the SMILES notation for 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine?
The canonical SMILES for 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine is CCOc1cc(C)nc(N2CCN(c3ccnc(Cl)c3)CC2)n1.
What is the InChIKey of 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine?
The InChIKey is OMGOOISPFGYCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-3-23-15-10-12(2)19-16(20-15)22-8-6-21(7-9-22)13-4-5-18-14(17)11-13/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine?
2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine has a molecular weight of 333.82 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine is sourced from PubChem (CID 133379177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).