2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol

C14H21N3OS — CID 64807338

IUPAC2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol
SMILESCc1ccnc(SCC(CO)(NC2CC2)C2CC2)n1
InChIInChI=1S/C14H21N3OS/c1-10-6-7-15-13(16-10)19-9-14(8-18,11-2-3-11)17-12-4-5-12/h6-7,11-12,17-18H,2-5,8-9H2,1H3
InChIKeyKKEDGZADWRVLGO-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.77
Rot. Bonds7

About 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol

2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol (PubChem CID 64807338) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol
PubChem CID64807338
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol
SMILESCc1ccnc(SCC(CO)(NC2CC2)C2CC2)n1
InChIInChI=1S/C14H21N3OS/c1-10-6-7-15-13(16-10)19-9-14(8-18,11-2-3-11)17-12-4-5-12/h6-7,11-12,17-18H,2-5,8-9H2,1H3
InChIKeyKKEDGZADWRVLGO-UHFFFAOYSA-N
XLogP1.77
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol?
The IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol (CID 64807338) is 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol.
What is the SMILES notation for 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol?
The canonical SMILES for 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol is Cc1ccnc(SCC(CO)(NC2CC2)C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol?
The InChIKey is KKEDGZADWRVLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10-6-7-15-13(16-10)19-9-14(8-18,11-2-3-11)17-12-4-5-12/h6-7,11-12,17-18H,2-5,8-9H2,1H3.
What are the key properties of 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol?
2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol has a molecular weight of 279.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol is sourced from PubChem (CID 64807338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).