4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine

C19H25ClFN5 — CID 69245384

IUPAC4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine
SMILESCC1CCCN1C1=NC(c2ccc(F)c(Cl)c2)(N2CCNCC2)C=CN1
InChIInChI=1S/C19H25ClFN5/c1-14-3-2-10-26(14)18-23-7-6-19(24-18,25-11-8-22-9-12-25)15-4-5-17(21)16(20)13-15/h4-7,13-14,22H,2-3,8-12H2,1H3,(H,23,24)
InChIKeyYJNDQBLPFGZWHQ-UHFFFAOYSA-N
MW377.90 g/mol
LogP2.49
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine

4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine (PubChem CID 69245384) has the molecular formula C19H25ClFN5 and a molecular weight of 377.90 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine
PubChem CID69245384
Molecular FormulaC19H25ClFN5
Molecular Weight377.90 g/mol
Exact Mass377.18
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine
SMILESCC1CCCN1C1=NC(c2ccc(F)c(Cl)c2)(N2CCNCC2)C=CN1
InChIInChI=1S/C19H25ClFN5/c1-14-3-2-10-26(14)18-23-7-6-19(24-18,25-11-8-22-9-12-25)15-4-5-17(21)16(20)13-15/h4-7,13-14,22H,2-3,8-12H2,1H3,(H,23,24)
InChIKeyYJNDQBLPFGZWHQ-UHFFFAOYSA-N
XLogP2.49
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine (CID 69245384) is 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine is CC1CCCN1C1=NC(c2ccc(F)c(Cl)c2)(N2CCNCC2)C=CN1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine?
The InChIKey is YJNDQBLPFGZWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN5/c1-14-3-2-10-26(14)18-23-7-6-19(24-18,25-11-8-22-9-12-25)15-4-5-17(21)16(20)13-15/h4-7,13-14,22H,2-3,8-12H2,1H3,(H,23,24).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine?
4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine has a molecular weight of 377.90 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine is sourced from PubChem (CID 69245384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).