3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline

C18H22N4O3S — CID 71584166

IUPAC3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
SMILESCS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc(N)c3)n2)CC1
InChIInChI=1S/C18H22N4O3S/c1-26(23,24)18(5-6-18)15-12-16(22-7-9-25-10-8-22)21-17(20-15)13-3-2-4-14(19)11-13/h2-4,11-12H,5-10,19H2,1H3
InChIKeySKBWNZQKMZNBCV-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.60
Rot. Bonds4

About 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline

3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline (PubChem CID 71584166) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline.

Molecular Properties

Compound Name3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
PubChem CID71584166
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
SMILESCS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc(N)c3)n2)CC1
InChIInChI=1S/C18H22N4O3S/c1-26(23,24)18(5-6-18)15-12-16(22-7-9-25-10-8-22)21-17(20-15)13-3-2-4-14(19)11-13/h2-4,11-12H,5-10,19H2,1H3
InChIKeySKBWNZQKMZNBCV-UHFFFAOYSA-N
XLogP1.60
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The IUPAC name of 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline (CID 71584166) is 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline.
What is the SMILES notation for 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The canonical SMILES for 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline is CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc(N)c3)n2)CC1.
What is the InChIKey of 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The InChIKey is SKBWNZQKMZNBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-26(23,24)18(5-6-18)15-12-16(22-7-9-25-10-8-22)21-17(20-15)13-3-2-4-14(19)11-13/h2-4,11-12H,5-10,19H2,1H3.
What are the key properties of 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline has a molecular weight of 374.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline is sourced from PubChem (CID 71584166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).