5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile

C18H29ClN6O2S — CID 89021504

IUPAC5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(C#N)ncc1CN1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C18H29ClN6O2S/c1-18(2,3)14-22-17-15(12-21-16(11-20)23-17)13-24-6-8-25(9-7-24)28(26,27)10-4-5-19/h12H,4-10,13-14H2,1-3H3,(H,21,22,23)
InChIKeyMGTLEZXSZPWGDV-UHFFFAOYSA-N
MW428.99 g/mol
LogP1.88
Rot. Bonds8

About 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile

5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile (PubChem CID 89021504) has the molecular formula C18H29ClN6O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
PubChem CID89021504
Molecular FormulaC18H29ClN6O2S
Molecular Weight428.99 g/mol
Exact Mass428.18
IUPAC Name5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(C#N)ncc1CN1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C18H29ClN6O2S/c1-18(2,3)14-22-17-15(12-21-16(11-20)23-17)13-24-6-8-25(9-7-24)28(26,27)10-4-5-19/h12H,4-10,13-14H2,1-3H3,(H,21,22,23)
InChIKeyMGTLEZXSZPWGDV-UHFFFAOYSA-N
XLogP1.88
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile?
The IUPAC name of 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile (CID 89021504) is 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile is CC(C)(C)CNc1nc(C#N)ncc1CN1CCN(S(=O)(=O)CCCCl)CC1.
What is the InChIKey of 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile?
The InChIKey is MGTLEZXSZPWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN6O2S/c1-18(2,3)14-22-17-15(12-21-16(11-20)23-17)13-24-6-8-25(9-7-24)28(26,27)10-4-5-19/h12H,4-10,13-14H2,1-3H3,(H,21,22,23).
What are the key properties of 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile?
5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile has a molecular weight of 428.99 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile is sourced from PubChem (CID 89021504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).