2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine

C28H30Cl2N8 — CID 87749424

IUPAC2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine
SMILESClc1nccc(N2CCNC(c3ccccc3)C2)n1.Clc1nccc(N2CCNC(c3ccccc3)C2)n1
InChIInChI=1S/2C14H15ClN4/c2*15-14-17-7-6-13(18-14)19-9-8-16-12(10-19)11-4-2-1-3-5-11/h2*1-7,12,16H,8-10H2
InChIKeyIRKIRAPUHZCQFB-UHFFFAOYSA-N
MW549.51 g/mol
LogP4.56
Rot. Bonds4

About 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine

2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine (PubChem CID 87749424) has the molecular formula C28H30Cl2N8 and a molecular weight of 549.51 g/mol. Its IUPAC name is 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine
PubChem CID87749424
Molecular FormulaC28H30Cl2N8
Molecular Weight549.51 g/mol
Exact Mass548.20
IUPAC Name2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine
SMILESClc1nccc(N2CCNC(c3ccccc3)C2)n1.Clc1nccc(N2CCNC(c3ccccc3)C2)n1
InChIInChI=1S/2C14H15ClN4/c2*15-14-17-7-6-13(18-14)19-9-8-16-12(10-19)11-4-2-1-3-5-11/h2*1-7,12,16H,8-10H2
InChIKeyIRKIRAPUHZCQFB-UHFFFAOYSA-N
XLogP4.56
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine?
The IUPAC name of 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine (CID 87749424) is 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine is Clc1nccc(N2CCNC(c3ccccc3)C2)n1.Clc1nccc(N2CCNC(c3ccccc3)C2)n1.
What is the InChIKey of 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine?
The InChIKey is IRKIRAPUHZCQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15ClN4/c2*15-14-17-7-6-13(18-14)19-9-8-16-12(10-19)11-4-2-1-3-5-11/h2*1-7,12,16H,8-10H2.
What are the key properties of 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine?
2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine has a molecular weight of 549.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-phenylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 87749424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).