4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine

C10H11ClN4 — CID 142556800

IUPAC4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine
SMILESC#C[C@@H]1CN(c2cc(Cl)ncn2)CCN1
InChIInChI=1S/C10H11ClN4/c1-2-8-6-15(4-3-12-8)10-5-9(11)13-7-14-10/h1,5,7-8,12H,3-4,6H2/t8-/m1/s1
InChIKeyJHKPUFRYZZFOTA-MRVPVSSYSA-N
MW222.68 g/mol
LogP0.54
Rot. Bonds1

About 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine

4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine (PubChem CID 142556800) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine
PubChem CID142556800
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine
SMILESC#C[C@@H]1CN(c2cc(Cl)ncn2)CCN1
InChIInChI=1S/C10H11ClN4/c1-2-8-6-15(4-3-12-8)10-5-9(11)13-7-14-10/h1,5,7-8,12H,3-4,6H2/t8-/m1/s1
InChIKeyJHKPUFRYZZFOTA-MRVPVSSYSA-N
XLogP0.54
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(3,5-dimethylpiperazin-1-yl)pyrimidine
CID 76837839
4-(6-chloropyrimidin-4-yl)-2-methylmorpholine
CID 61277750
(3aR,6aR)-2-(6-chloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129380883
(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129359487
4-chloro-6-[(3R)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine
CID 124832471
1-(6-chloropyrimidin-4-yl)-N,N-dimethylazetidin-3-amine
CID 87290230
4-chloro-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 64596616
(2R)-4-(6-chloropyrimidin-4-yl)morpholine-2-carboxylic acid
CID 175148937
(9aS)-8-(6-chloropyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 138543962
16-(6-chloropyrimidin-4-yl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11291813
4-chloro-6-[(3S)-3-(methoxymethyl)piperidin-1-yl]pyrimidine
CID 129414399
1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene
CID 22000286

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine (CID 142556800) is 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine is C#C[C@@H]1CN(c2cc(Cl)ncn2)CCN1.
What is the InChIKey of 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine?
The InChIKey is JHKPUFRYZZFOTA-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-2-8-6-15(4-3-12-8)10-5-9(11)13-7-14-10/h1,5,7-8,12H,3-4,6H2/t8-/m1/s1.
What are the key properties of 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine?
4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine has a molecular weight of 222.68 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3R)-3-ethynylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 142556800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).