(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C17H24Cl2N4O — CID 17404159

IUPAC(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)C3(C)CC3(Cl)Cl)CC2)nc(C(C)C)n1
InChIInChI=1S/C17H24Cl2N4O/c1-11(2)14-20-12(3)9-13(21-14)22-5-7-23(8-6-22)15(24)16(4)10-17(16,18)19/h9,11H,5-8,10H2,1-4H3
InChIKeyNLTSAEAKCXNFCQ-UHFFFAOYSA-N
MW371.31 g/mol
LogP3.14
Rot. Bonds3

About (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 17404159) has the molecular formula C17H24Cl2N4O and a molecular weight of 371.31 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID17404159
Molecular FormulaC17H24Cl2N4O
Molecular Weight371.31 g/mol
Exact Mass370.13
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)C3(C)CC3(Cl)Cl)CC2)nc(C(C)C)n1
InChIInChI=1S/C17H24Cl2N4O/c1-11(2)14-20-12(3)9-13(21-14)22-5-7-23(8-6-22)15(24)16(4)10-17(16,18)19/h9,11H,5-8,10H2,1-4H3
InChIKeyNLTSAEAKCXNFCQ-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 17404159) is (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)C3(C)CC3(Cl)Cl)CC2)nc(C(C)C)n1.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is NLTSAEAKCXNFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N4O/c1-11(2)14-20-12(3)9-13(21-14)22-5-7-23(8-6-22)15(24)16(4)10-17(16,18)19/h9,11H,5-8,10H2,1-4H3.
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 371.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 17404159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).