5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine

C19H31ClN6O2S — CID 67558647

IUPAC5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)CNc1nc(N)ncc1C#CCN1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C19H31ClN6O2S/c1-19(2,3)15-23-17-16(14-22-18(21)24-17)6-4-8-25-9-11-26(12-10-25)29(27,28)13-5-7-20/h14H,5,7-13,15H2,1-3H3,(H3,21,22,23,24)
InChIKeyCXYULELVHUKKBS-UHFFFAOYSA-N
MW443.02 g/mol
LogP1.44
Rot. Bonds7

About 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine

5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine (PubChem CID 67558647) has the molecular formula C19H31ClN6O2S and a molecular weight of 443.02 g/mol. Its IUPAC name is 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine
PubChem CID67558647
Molecular FormulaC19H31ClN6O2S
Molecular Weight443.02 g/mol
Exact Mass442.19
IUPAC Name5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)CNc1nc(N)ncc1C#CCN1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C19H31ClN6O2S/c1-19(2,3)15-23-17-16(14-22-18(21)24-17)6-4-8-25-9-11-26(12-10-25)29(27,28)13-5-7-20/h14H,5,7-13,15H2,1-3H3,(H3,21,22,23,24)
InChIKeyCXYULELVHUKKBS-UHFFFAOYSA-N
XLogP1.44
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.02
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine (CID 67558647) is 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine is CC(C)(C)CNc1nc(N)ncc1C#CCN1CCN(S(=O)(=O)CCCCl)CC1.
What is the InChIKey of 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine?
The InChIKey is CXYULELVHUKKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN6O2S/c1-19(2,3)15-23-17-16(14-22-18(21)24-17)6-4-8-25-9-11-26(12-10-25)29(27,28)13-5-7-20/h14H,5,7-13,15H2,1-3H3,(H3,21,22,23,24).
What are the key properties of 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine?
5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine has a molecular weight of 443.02 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67558647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).