4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine

C19H30ClN5O — CID 167291122

IUPAC4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESC=C(OC(C)(C)C)N1CCN(c2cc(Cl)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C19H30ClN5O/c1-14-7-6-8-25(14)18-21-16(20)13-17(22-18)24-11-9-23(10-12-24)15(2)26-19(3,4)5/h13-14H,2,6-12H2,1,3-5H3
InChIKeyIBOIIWNRXKCSOS-UHFFFAOYSA-N
MW379.94 g/mol
LogP3.53
Rot. Bonds4

About 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine

4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine (PubChem CID 167291122) has the molecular formula C19H30ClN5O and a molecular weight of 379.94 g/mol. Its IUPAC name is 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
PubChem CID167291122
Molecular FormulaC19H30ClN5O
Molecular Weight379.94 g/mol
Exact Mass379.21
IUPAC Name4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESC=C(OC(C)(C)C)N1CCN(c2cc(Cl)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C19H30ClN5O/c1-14-7-6-8-25(14)18-21-16(20)13-17(22-18)24-11-9-23(10-12-24)15(2)26-19(3,4)5/h13-14H,2,6-12H2,1,3-5H3
InChIKeyIBOIIWNRXKCSOS-UHFFFAOYSA-N
XLogP3.53
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine (CID 167291122) is 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine is C=C(OC(C)(C)C)N1CCN(c2cc(Cl)nc(N3CCCC3C)n2)CC1.
What is the InChIKey of 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The InChIKey is IBOIIWNRXKCSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O/c1-14-7-6-8-25(14)18-21-16(20)13-17(22-18)24-11-9-23(10-12-24)15(2)26-19(3,4)5/h13-14H,2,6-12H2,1,3-5H3.
What are the key properties of 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine has a molecular weight of 379.94 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 167291122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).